3-Amino-3-(3-cyanophenyl)propanoic acid hydrochloride

Introduction

CAS No. :	1810069-92-1	MDL No. :	MFCD28986158
Formula :	C10H11ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KDFAFLSYAXYZBB-UHFFFAOYSA-N
M.W :	226.66	Pubchem ID :	91844806
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.18
TPSA :	87.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.45
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.43
Solubility :	84.3 mg/ml ; 0.372 mol/l
Class :	Very soluble
Log S (Ali) :	0.12
Solubility :	302.0 mg/ml ; 1.33 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	2.52 mg/ml ; 0.0111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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