4-(trans-4-Propylcyclohexyl)cyclohexanone

Introduction

CAS No. :	82832-73-3	MDL No. :	MFCD04038797
Formula :	C15H26O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AKCZQKBKWXBJOF-UHFFFAOYSA-N
M.W :	222.37	Pubchem ID :	4354185
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.19
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	4.73
Log Po/w (WLOGP) :	4.35
Log Po/w (MLOGP) :	3.67
Log Po/w (SILICOS-IT) :	4.2
Consensus Log Po/w :	4.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0222 mg/ml ; 0.0000999 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.82
Solubility :	0.00338 mg/ml ; 0.0000152 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.054 mg/ml ; 0.000243 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.87

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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