3-(4-Chlorophenyl)pentanedioic acid

Introduction

CAS No. :	35271-74-0	MDL No. :	MFCD00190249
Formula :	C11H11ClO4	Boiling Point :	-
Linear Structure Formula :	(HOOC)2(CH2)2CHC6H4Cl	InChI Key :	URXVLIVRJJNJII-UHFFFAOYSA-N
M.W :	242.66	Pubchem ID :	607276
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.19
TPSA :	74.6 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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	1.04 mg/ml ; 0.00427 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.311 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.575 mg/ml ; 0.00237 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

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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