1-(3-Methoxyphenyl)cyclopentanecarboxylic acid

Introduction

CAS No. :	43050-39-1	MDL No. :	MFCD11037111
Formula :	C13H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BDUMKMDZDPHFJH-UHFFFAOYSA-N
M.W :	220.26	Pubchem ID :	22625906
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.48
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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.202 mg/ml ; 0.000919 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.0851 mg/ml ; 0.000386 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.115 mg/ml ; 0.000521 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

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

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