3-Hydroxycyclopentanecarboxylic acid

Introduction

CAS No. :	101080-22-2	MDL No. :	MFCD13659410
Formula :	C6H10O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XWWQLKYMTLWXKN-UHFFFAOYSA-N
M.W :	130.14	Pubchem ID :	15153193
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	31.78
TPSA :	57.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	-0.01
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	0.16
Consensus Log Po/w :	0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.57
Solubility :	34.7 mg/ml ; 0.266 mol/l
Class :	Very soluble
Log S (Ali) :	-0.75
Solubility :	23.2 mg/ml ; 0.178 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.43
Solubility :	351.0 mg/ml ; 2.7 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

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

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