3-Methyl-2-cyclopenten-1-one

Introduction

CAS No. :	2758-18-1	MDL No. :	MFCD00001403
Formula :	C6H8O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CHCCBPDEADMNCI-UHFFFAOYSA-N
M.W :	96.13	Pubchem ID :	17691
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.57
TPSA :	17.07 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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.72
Solubility :	18.3 mg/ml ; 0.191 mol/l
Class :	Very soluble
Log S (Ali) :	-0.38
Solubility :	40.4 mg/ml ; 0.42 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	5.94 mg/ml ; 0.0618 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

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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