(S)-2-Amino-2-(4-bromophenyl)acetic acid hydrochloride

Introduction

CAS No. :	1391529-06-8	MDL No. :	MFCD12910685
Formula :	C8H9BrClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WANQBUDPQVTWJW-FJXQXJEOSA-N
M.W :	266.52	Pubchem ID :	129896925
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.36
TPSA :	63.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.21
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	7.18 mg/ml ; 0.0269 mol/l
Class :	Very soluble
Log S (Ali) :	-0.66
Solubility :	57.9 mg/ml ; 0.217 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	1.28 mg/ml ; 0.00479 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.9

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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