(5-Hydroxy-6-methylpyridine-3,4-diyl)dimethanol (S)-5-oxopyrrolidine-2-carboxylate

Introduction

CAS No. :	74536-44-0	MDL No. :	MFCD08704232
Formula :	C13H18N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RYKKQQUKJJGFMN-HVDRVSQOSA-N
M.W :	298.29	Pubchem ID :	115198
Synonyms :	Metasin;pyridoxine-pyrrolidone carboxylat;Metadoxil	Chemical Name :	(5-Hydroxy-6-methylpyridine-3,4-diyl)dimethanol (S)-5-oxopyrrolidine-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	76.21
TPSA :	139.98 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	-1.54
Log Po/w (WLOGP) :	-1.25
Log Po/w (MLOGP) :	-1.64
Log Po/w (SILICOS-IT) :	1.0
Consensus Log Po/w :	-0.34

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.73
Solubility :	55.2 mg/ml ; 0.185 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	38.2 mg/ml ; 0.128 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	9.63 mg/ml ; 0.0323 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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