1-(3,4-Dichlorophenyl)cyclopentanecarboxylic acid

Introduction

CAS No. :	437650-06-1	MDL No. :	MFCD03161249
Formula :	C12H12Cl2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JYVJTQGEWALLOO-UHFFFAOYSA-N
M.W :	259.13	Pubchem ID :	886189
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.0
TPSA :	37.3 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) :	-4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	4.07
Log Po/w (WLOGP) :	3.89
Log Po/w (MLOGP) :	3.54
Log Po/w (SILICOS-IT) :	3.99
Consensus Log Po/w :	3.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.0181 mg/ml ; 0.0000698 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.56
Solubility :	0.00717 mg/ml ; 0.0000277 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.38
Solubility :	0.0107 mg/ml ; 0.0000414 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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