2-(4-Chlorophenoxy)-2-methylpropanoic acid

Introduction

CAS No. :	882-09-7	MDL No. :	MFCD00004192
Formula :	C10H11ClO3	Boiling Point :	-
Linear Structure Formula :	ClC6H4OC(CH3)2COOH	InChI Key :	TXCGAZHTZHNUAI-UHFFFAOYSA-N
M.W :	214.65	Pubchem ID :	2797
Synonyms :	Chlorofibrinic acid;NSC 1149;CCRIS9254 Chlorfibrinic acid;CCRIS 9254;BRN 1874067	Chemical Name :	2-(4-Chlorophenoxy)-2-methylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.17
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.265 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.137 mg/ml ; 0.000638 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.236 mg/ml ; 0.0011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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