4-Methoxycyclohexanone

Introduction

CAS No. :	13482-23-0	MDL No. :	MFCD01110115
Formula :	C7H12O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XADCKKKOYZJNAR-UHFFFAOYSA-N
M.W :	128.17	Pubchem ID :	535028
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.93
TPSA :	26.3 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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	1.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.76
Solubility :	22.1 mg/ml ; 0.172 mol/l
Class :	Very soluble
Log S (Ali) :	-0.43
Solubility :	48.1 mg/ml ; 0.376 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	6.53 mg/ml ; 0.0509 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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