1-Cyclopentenecarboxylic acid

Introduction

CAS No. :	1560-11-8	MDL No. :	MFCD00001396
Formula :	C6H8O2	Boiling Point :	-
Linear Structure Formula :	CC2H4C3H4O2	InChI Key :	PYRZPBDTPRQYKG-UHFFFAOYSA-N
M.W :	112.13	Pubchem ID :	95964
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.14
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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	6.97 mg/ml ; 0.0622 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	3.17 mg/ml ; 0.0283 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.33
Solubility :	52.1 mg/ml ; 0.465 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

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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