Cyclopent-3-enol

Introduction

CAS No. :	14320-38-8	MDL No. :	MFCD00798186
Formula :	C5H8O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEIMJSIRDZDHAH-UHFFFAOYSA-N
M.W :	84.12	Pubchem ID :	281478
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	24.72
TPSA :	20.23 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	0.91

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.84
Solubility :	12.1 mg/ml ; 0.144 mol/l
Class :	Very soluble
Log S (Ali) :	-0.76
Solubility :	14.5 mg/ml ; 0.172 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.12
Solubility :	110.0 mg/ml ; 1.31 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

Signal Word:	Danger	Class:	3
Precautionary Statements:	P305+P351+P338	UN#:	1987
Hazard Statements:	H225-H319-H401	Packing Group:	Ⅲ
GHS Pictogram:

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