2-Hydroxycyclopent-2-en-1-one

Introduction

CAS No. :	10493-98-8	MDL No. :	MFCD16251523
Formula :	C5H6O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WOPKYMRPOKFYNI-UHFFFAOYSA-N
M.W :	98.10	Pubchem ID :	82674
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	25.33
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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	-0.42
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	0.57

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.69
Solubility :	19.8 mg/ml ; 0.202 mol/l
Class :	Very soluble
Log S (Ali) :	-0.74
Solubility :	17.9 mg/ml ; 0.182 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.25
Solubility :	55.2 mg/ml ; 0.562 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

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

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