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[ CAS No. 149690-12-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 149690-12-0
Chemical Structure| 149690-12-0
Structure of 149690-12-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 149690-12-0 ]

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Product Details of [ 149690-12-0 ]

CAS No. :149690-12-0 MDL No. :MFCD27955986
Formula : C20H26ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MYJTZLYRAWUSLB-WSCVZUBPSA-N
M.W : 347.88 Pubchem ID :25017086
Synonyms :

Calculated chemistry of [ 149690-12-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.35
Num. rotatable bonds : 8
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 101.45
TPSA : 52.32 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.85
Log Po/w (WLOGP) : 4.61
Log Po/w (MLOGP) : 3.93
Log Po/w (SILICOS-IT) : 4.51
Consensus Log Po/w : 3.58

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.89
Solubility : 0.00444 mg/ml ; 0.0000128 mol/l
Class : Moderately soluble
Log S (Ali) : -5.68
Solubility : 0.000722 mg/ml ; 0.00000208 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.31
Solubility : 0.000169 mg/ml ; 0.000000485 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.24

Safety of [ 149690-12-0 ]

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

Application In Synthesis of [ 149690-12-0 ]

* 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 [ 149690-12-0 ]
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