1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2(1H)-one 2-aminoethanol salt

Introduction

CAS No. :	68890-66-4	MDL No. :	MFCD01690792
Formula :	C16H30N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTSZTGGZJQFALU-UHFFFAOYSA-N
M.W :	298.42	Pubchem ID :	50258
Synonyms :	Piroctone ethanolamine	Chemical Name :	1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2(1H)-one 2-aminoethanol salt

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.69
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	87.16
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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.91
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.632 mg/ml ; 0.00212 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.178 mg/ml ; 0.000595 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.124 mg/ml ; 0.000415 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.57

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	1759
Hazard Statements:	H315-H318	Packing Group:	Ⅲ
GHS Pictogram:

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