3-((2S,3S)-3-Amino-1-(4-chlorophenyl)butan-2-yl)benzonitrile hydrochloride

Introduction

CAS No. :	610791-48-5	MDL No. :	MFCD11042327
Formula :	C17H18Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YPCMLZCPZCPGCT-LWHGMNCYSA-N
M.W :	321.24	Pubchem ID :	69268026
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.71
TPSA :	49.81 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) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.57
Log Po/w (WLOGP) :	4.69
Log Po/w (MLOGP) :	3.82
Log Po/w (SILICOS-IT) :	4.41
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.87
Solubility :	0.00434 mg/ml ; 0.0000135 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.34
Solubility :	0.00147 mg/ml ; 0.00000458 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.14
Solubility :	0.000232 mg/ml ; 0.000000721 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

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:

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