1193-18-6 3-Methyl-2-cyclohexen-1-one

Introduction

CAS No. :	1193-18-6	MDL No. :	MFCD00001581
Formula :	C7H10O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IITQJMYAYSNIMI-UHFFFAOYSA-N
M.W :	110.15	Pubchem ID :	14511
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.38
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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.03
Solubility :	10.2 mg/ml ; 0.0926 mol/l
Class :	Very soluble
Log S (Ali) :	-0.75
Solubility :	19.6 mg/ml ; 0.178 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	3.4 mg/ml ; 0.0308 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P264-P270-P280-P301+P312+P330-P370+P378-P403+P235-P501	UN#:	N/A
Hazard Statements:	H227-H302	Packing Group:	N/A
GHS Pictogram:

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