2-Hydroxy-3-methylcyclopent-2-enone

Introduction

CAS No. :	80-71-7	MDL No. :	MFCD00013747
Formula :	C6H8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CFAKWWQIUFSQFU-UHFFFAOYSA-N
M.W :	112.13	Pubchem ID :	6660
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	-0.04
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.73
Solubility :	20.9 mg/ml ; 0.186 mol/l
Class :	Very soluble
Log S (Ali) :	-0.66
Solubility :	24.7 mg/ml ; 0.221 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	14.8 mg/ml ; 0.132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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