4,4-Dimethylcyclohexanone

Introduction

CAS No. :	4255-62-3	MDL No. :	MFCD00234965
Formula :	C8H14O	Boiling Point :	-
Linear Structure Formula :	(CH3)2C6H8O	InChI Key :	PXQMSTLNSHMSJB-UHFFFAOYSA-N
M.W :	126.20	Pubchem ID :	138166
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.4
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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	3.04 mg/ml ; 0.0241 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	3.56 mg/ml ; 0.0282 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	0.879 mg/ml ; 0.00697 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P264-P210-P240-P280-P305+P351+P338-P337+P313-P370+P378-P403+P233-P501	UN#:	1325
Hazard Statements:	H228-H319	Packing Group:	Ⅱ
GHS Pictogram:

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