4-Methylcyclohexanone

Introduction

CAS No. :	589-92-4	MDL No. :	MFCD00001643
Formula :	C7H12O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VGVHNLRUAMRIEW-UHFFFAOYSA-N
M.W :	112.17	Pubchem ID :	11525
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.85
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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	4.42 mg/ml ; 0.0394 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	5.11 mg/ml ; 0.0455 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	3.3 mg/ml ; 0.0294 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Signal Word:	Danger	Class:	3
Precautionary Statements:	P305+P351+P338	UN#:	1224
Hazard Statements:	H225-H302	Packing Group:	Ⅲ
GHS Pictogram:

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