2-Ethyl-6-methylpyridin-3-ol succinate

Introduction

CAS No. :	127464-43-1	MDL No. :	MFCD00445612
Formula :	C12H17NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IKMNOGHPKNFPTK-UHFFFAOYSA-N
M.W :	255.27	Pubchem ID :	122298
Synonyms :	2-Ethyl-3-hydroxy-6-methylpyridine succinate	Chemical Name :	2-Ethyl-6-methylpyridin-3-ol succinate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	65.88
TPSA :	107.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	1.26

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	2.53 mg/ml ; 0.00991 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.405 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.643 mg/ml ; 0.00252 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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