2-(4-Chlorophenyl)-3-methylbutanoic acid

Introduction

CAS No. :	2012-74-0	MDL No. :	MFCD00037763
Formula :	C11H13ClO2	Boiling Point :	-
Linear Structure Formula :	HO2CCH(CH(CH3)2)C6H4Cl	InChI Key :	VTJMSIIXXKNIDJ-UHFFFAOYSA-N
M.W :	212.67	Pubchem ID :	16197
Synonyms :		Chemical Name :	2-(4-Chlorophenyl)-3-methylbutanoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.42
TPSA :	37.3 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) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	3.16
Log Po/w (MLOGP) :	3.13
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.0833 mg/ml ; 0.000392 mol/l
Class :	Soluble
Log S (Ali) :	-3.84
Solubility :	0.0306 mg/ml ; 0.000144 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.116 mg/ml ; 0.000543 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:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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