4-(4-Propoxyphenyl)cyclohexanone

Introduction

CAS No. :	1444616-23-2	MDL No. :	MFCD25323938
Formula :	C15H20O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JBRFZUFQNBTUAA-UHFFFAOYSA-N
M.W :	232.32	Pubchem ID :	83261012
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.63
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	2.71
Log Po/w (SILICOS-IT) :	4.03
Consensus Log Po/w :	3.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.156 mg/ml ; 0.00067 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.138 mg/ml ; 0.000593 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.67
Solubility :	0.005 mg/ml ; 0.0000215 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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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