4-(4-Isobutylphenyl)cyclohexanone

Introduction

CAS No. :	1890662-66-4	MDL No. :	MFCD30489023
Formula :	C16H22O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SYFKAFHWTVOTEO-UHFFFAOYSA-N
M.W :	230.35	Pubchem ID :	116963318
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.92
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	3.62
Log Po/w (SILICOS-IT) :	4.71
Consensus Log Po/w :	3.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0381 mg/ml ; 0.000165 mol/l
Class :	Soluble
Log S (Ali) :	-3.95
Solubility :	0.0261 mg/ml ; 0.000113 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.96
Solubility :	0.00254 mg/ml ; 0.000011 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.74

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

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