2-Cyclopentylacetic acid

Introduction

CAS No. :	1123-00-8	MDL No. :	MFCD00001387
Formula :	C7H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YVHAIVPPUIZFBA-UHFFFAOYSA-N
M.W :	128.17	Pubchem ID :	71606
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.42
TPSA :	37.3 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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	3.37 mg/ml ; 0.0263 mol/l
Class :	Very soluble
Log S (Ali) :	-2.11
Solubility :	0.997 mg/ml ; 0.00778 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	21.5 mg/ml ; 0.167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

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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