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[ CAS No. 69901-75-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 69901-75-3
Chemical Structure| 69901-75-3
Structure of 69901-75-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 69901-75-3 ]

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Product Details of [ 69901-75-3 ]

CAS No. :69901-75-3 MDL No. :MFCD00191083
Formula : C16H21NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :CUSYTUPJAYLNFQ-AWEZNQCLSA-N
M.W : 291.34 Pubchem ID :16218812
Synonyms :
Chemical Name :(S)-2-(((Benzyloxy)carbonyl)amino)-2-cyclohexylacetic acid

Calculated chemistry of [ 69901-75-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 78.8
TPSA : 75.63 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 3.44
Log Po/w (WLOGP) : 2.79
Log Po/w (MLOGP) : 2.08
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 2.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.56
Solubility : 0.0797 mg/ml ; 0.000274 mol/l
Class : Soluble
Log S (Ali) : -4.71
Solubility : 0.00569 mg/ml ; 0.0000195 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.117 mg/ml ; 0.000403 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 69901-75-3 ]

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 [ 69901-75-3 ]

* 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 [ 69901-75-3 ]

[ 69901-75-3 ] Synthesis Path-Downstream   1~1

  • 1
  • N-(benzyloxycarbonyl)-α-dehydrocyclohexylglycine [ No CAS ]
  • [ 69901-75-3 ]
  • [ 69901-85-5 ]
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