Methyl ((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)-L-valinate hydrochloride

Introduction

CAS No. :	482577-59-3	MDL No. :	MFCD08460094
Formula :	C20H23ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AZQXUWUZQLZNIM-FYZYNONXSA-N
M.W :	358.86	Pubchem ID :	16744793
Synonyms :		Chemical Name :	Methyl ((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)-L-valinate hydrochloride

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.45
TPSA :	62.12 Ų

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) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.72
Log Po/w (WLOGP) :	4.16
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	4.24
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.93
Solubility :	0.0042 mg/ml ; 0.0000117 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.75
Solubility :	0.000633 mg/ml ; 0.00000176 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.38
Solubility :	0.000149 mg/ml ; 0.000000415 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.89

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

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