6-Cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one

Introduction

CAS No. :	29342-05-0	MDL No. :	MFCD00599441
Formula :	C12H17NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SCKYRAXSEDYPSA-UHFFFAOYSA-N
M.W :	207.27	Pubchem ID :	2749
Synonyms :	HOE296b;Penlac	Chemical Name :	6-Cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.1
TPSA :	42.23 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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.51 mg/ml ; 0.00246 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.651 mg/ml ; 0.00314 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	0.901 mg/ml ; 0.00435 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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