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

Introduction

CAS No. :	41621-49-2	MDL No. :	MFCD00078997
Formula :	C14H24N2O3	Boiling Point :	-
Linear Structure Formula :	C12H17NO2·C2H7NO	InChI Key :	MBRHNTMUYWQHMR-UHFFFAOYSA-N
M.W :	268.35	Pubchem ID :	38911
Synonyms :	Ciclopirox ethanolamine;HOE 296	Chemical Name :	6-Cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one 2-aminoethanol salt

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.64
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	75.69
TPSA :	88.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	2.83 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (Ali) :	-2.02
Solubility :	2.55 mg/ml ; 0.00952 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	1.17 mg/ml ; 0.00435 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.85

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

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