92413-47-3 trans-[4'-Butyl-1,1'-bicyclohexyl]-4-one

Introduction

CAS No. :	92413-47-3	MDL No. :	MFCD06797514
Formula :	C16H28O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LDUYZTOYURUHIX-UHFFFAOYSA-N
M.W :	236.39	Pubchem ID :	23440378
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.0
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) :	-4.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.42
Log Po/w (XLOGP3) :	5.27
Log Po/w (WLOGP) :	4.74
Log Po/w (MLOGP) :	3.92
Log Po/w (SILICOS-IT) :	4.57
Consensus Log Po/w :	4.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.0103 mg/ml ; 0.0000435 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.38
Solubility :	0.000989 mg/ml ; 0.00000418 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.0226 mg/ml ; 0.0000955 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.98

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

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