2979-19-3|3,3-Dimethylcyclohexanone

Introduction

CAS No. :	2979-19-3	MDL No. :	MFCD00040178
Formula :	C8H14O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZVJQBBYAVPAFLX-UHFFFAOYSA-N
M.W :	126.20	Pubchem ID :	76322
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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	2.31 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	2.26 mg/ml ; 0.0179 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:	3,8
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P305+P351+P338+P310-P403+P235	UN#:	2924
Hazard Statements:	H225-H318	Packing Group:	Ⅲ
GHS Pictogram:

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