(S)-2-Amino-2-(3-chlorophenyl)acetic acid

Introduction

CAS No. :	119565-00-3	MDL No. :	MFCD03839814
Formula :	C8H8ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MGOUENCSVMAGSE-ZETCQYMHSA-N
M.W :	185.61	Pubchem ID :	1515291
Synonyms :		Chemical Name :	(S)-2-Amino-2-(3-chlorophenyl)acetic acid

Physicochemical Properties

Num. heavy atoms :	12
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 :	45.7
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) :	-8.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	-1.08
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	-0.85
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	0.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.55
Solubility :	52.5 mg/ml ; 0.283 mol/l
Class :	Very soluble
Log S (Ali) :	0.24
Solubility :	322.0 mg/ml ; 1.74 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.55 mg/ml ; 0.00838 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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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