(R)-3-Amino-4-(4-nitrophenyl)butanoic acid hydrochloride

Introduction

CAS No. :	331763-78-1	MDL No. :	MFCD01860919
Formula :	C10H13ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WPIIXVVGUXXORP-DDWIOCJRSA-N
M.W :	260.67	Pubchem ID :	45026879
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.1
TPSA :	109.14 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 :	No
Log Kp (skin permeation) :	-8.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.84
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	-0.88
Consensus Log Po/w :	0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	36.1 mg/ml ; 0.139 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	27.8 mg/ml ; 0.107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	5.72 mg/ml ; 0.0219 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319	Packing Group:
GHS Pictogram:

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