3-Methylcyclopentane-1,2-dione

Introduction

CAS No. :	765-70-8	MDL No. :	MFCD00001417
Formula :	C6H8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OACYKCIZDVVNJL-UHFFFAOYSA-N
M.W :	112.13	Pubchem ID :	61209
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.24
TPSA :	34.14 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	-0.04
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.64
Solubility :	25.9 mg/ml ; 0.231 mol/l
Class :	Very soluble
Log S (Ali) :	-0.43
Solubility :	41.3 mg/ml ; 0.368 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	8.09 mg/ml ; 0.0721 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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

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