1-(3-Chlorophenyl)cyclopentanecarboxylic acid

Introduction

CAS No. :	143328-21-6	MDL No. :	MFCD03161248
Formula :	C12H13ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GGEPQYZXKVJSEX-UHFFFAOYSA-N
M.W :	224.68	Pubchem ID :	15742723
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	59.99
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) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	3.44
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.0613 mg/ml ; 0.000273 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.028 mg/ml ; 0.000125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0381 mg/ml ; 0.000169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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