4,4-Dimethyl-2-cyclohexen-1-one

Introduction

CAS No. :	1073-13-8	MDL No. :	MFCD00009695
Formula :	C8H12O	Boiling Point :	-
Linear Structure Formula :	OC6H6(CH3)2	InChI Key :	HAUNPYVLVAIUOO-UHFFFAOYSA-N
M.W :	124.18	Pubchem ID :	136839
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.92
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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	2.34 mg/ml ; 0.0188 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	2.23 mg/ml ; 0.0179 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	2.55 mg/ml ; 0.0206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

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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