(S)-2-(4-Chlorophenyl)-2-hydroxyacetic acid

Introduction

CAS No. :	76496-63-4	MDL No. :	MFCD00798439
Formula :	C8H7ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BWSFWXSSALIZAU-ZETCQYMHSA-N
M.W :	186.59	Pubchem ID :	785083
Synonyms :

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 :	44.16
TPSA :	57.53 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	1.29
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.67 mg/ml ; 0.00896 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	1.49 mg/ml ; 0.00798 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.86
Solubility :	2.56 mg/ml ; 0.0137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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