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[ CAS No. 67436-13-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 67436-13-9
Chemical Structure| 67436-13-9
Structure of 67436-13-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 67436-13-9 ]

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Product Citations

Product Details of [ 67436-13-9 ]

CAS No. :67436-13-9 MDL No. :MFCD00037130
Formula : C22H25NO4S Boiling Point : No data available
Linear Structure Formula :C13H9CH2OCONHCHCH2SC(CH3)3CO2H InChI Key :IXAYZHCPEYTWHW-IBGZPJMESA-N
M.W : 399.50 Pubchem ID :7009544
Synonyms :

Calculated chemistry of [ 67436-13-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.36
Num. rotatable bonds : 9
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 112.03
TPSA : 100.93 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.55
Log Po/w (XLOGP3) : 4.32
Log Po/w (WLOGP) : 4.51
Log Po/w (MLOGP) : 3.22
Log Po/w (SILICOS-IT) : 3.92
Consensus Log Po/w : 3.7

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.76
Solubility : 0.00692 mg/ml ; 0.0000173 mol/l
Class : Moderately soluble
Log S (Ali) : -6.15
Solubility : 0.00028 mg/ml ; 0.000000702 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.17
Solubility : 0.000269 mg/ml ; 0.000000673 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.33

Safety of [ 67436-13-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 67436-13-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 67436-13-9 ]

[ 67436-13-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 66-77-3 ]
  • [ 67436-13-9 ]
  • [ 96402-49-2 ]
  • [ 541-88-8 ]
  • (R)-N-α-Fmoc-N-ε-Boc-lysinal [ No CAS ]
  • (S)-2-{(R)-6-(4-Amino-butyl)-9-[(naphthalen-1-ylmethyl)-amino]-3,8-dioxo-[1,4,7]thiadiazecan-4-yl}-3-naphthalen-1-yl-propionic acid [ No CAS ]
  • (S)-2-{(R)-6-(4-Amino-butyl)-9-[(naphthalen-1-ylmethyl)-amino]-3,8-dioxo-[1,4,7]thiadiazecan-4-yl}-3-naphthalen-1-yl-propionamide [ No CAS ]
  • 2
  • [ 66-77-3 ]
  • [ 67436-13-9 ]
  • [ 96402-49-2 ]
  • [ 541-88-8 ]
  • (S)-N-α-Fmoc-N-ε-Boc-lysinal [ No CAS ]
  • (S)-2-{(R)-6-(4-Amino-butyl)-9-[(naphthalen-1-ylmethyl)-amino]-3,8-dioxo-[1,4,7]thiadiazecan-4-yl}-3-naphthalen-1-yl-propionic acid [ No CAS ]
  • (S)-2-{(R)-6-(4-Amino-butyl)-9-[(naphthalen-1-ylmethyl)-amino]-3,8-dioxo-[1,4,7]thiadiazecan-4-yl}-3-naphthalen-1-yl-propionamide [ No CAS ]
  • 3
  • [ 66-77-3 ]
  • [ 67436-13-9 ]
  • [ 96402-49-2 ]
  • [ 541-88-8 ]
  • (S)-N-α-Fmoc-N-ε,N-γ-di-Boc-arginal [ No CAS ]
  • (S)-2-{(R)-6-(3-Guanidino-propyl)-9-[(naphthalen-1-ylmethyl)-amino]-3,8-dioxo-[1,4,7]thiadiazecan-4-yl}-3-naphthalen-1-yl-propionamide [ No CAS ]
  • (S)-2-{(R)-6-(3-Guanidino-propyl)-9-[(naphthalen-1-ylmethyl)-amino]-3,8-dioxo-[1,4,7]thiadiazecan-4-yl}-3-naphthalen-1-yl-propionic acid [ No CAS ]
  • 4
  • [ 29022-11-5 ]
  • [ 68858-20-8 ]
  • [ 35661-60-0 ]
  • [ 35661-39-3 ]
  • [ 71989-31-6 ]
  • [ 35661-40-6 ]
  • [ 67436-13-9 ]
  • [ 73724-45-5 ]
  • [ 96402-49-2 ]
  • [ 109425-51-6 ]
  • Nα-(9-fluorenylmethyloxycarbonyl)-Nγ-2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl-L-arginine [ No CAS ]
  • Fmoc-Lys(Boc)-OH [ No CAS ]
  • Fmoc-Glu(OtBu)-OH [ No CAS ]
  • Fmoc-Met-OH [ No CAS ]
  • acetic anhydride [ No CAS ]
  • Ac-(cyclo 1-20)-CPEMREKLSGHHFVRALARCSGGPR(1Nal)-NH2 [ No CAS ]
  • 5
  • C23H27N2O4Pol [ No CAS ]
  • [ 29022-11-5 ]
  • [ 920519-33-1 ]
  • [ 71989-31-6 ]
  • [ 71989-23-6 ]
  • [ 71989-26-9 ]
  • [ 103213-32-7 ]
  • [ 132388-59-1 ]
  • [ 132327-80-1 ]
  • [ 67436-13-9 ]
  • [ 86060-81-3 ]
  • [ 102410-65-1 ]
  • mouse linear [A10,A22]-hepcidin-1 (C7: SH, C23: SH; C11: S-Acm, C19: S-Acm; C13: S-tBu, C14: S-tBu) [ No CAS ]
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