(5-Hydroxy-6-methylpyridine-3,4-diyl)dimethanol

Introduction

CAS No. :	65-23-6	MDL No. :	MFCD00006335
Formula :	C8H11NO3	Boiling Point :	-
Linear Structure Formula :	C5HN(CH3)(OH)(CH2OH)2	InChI Key :	LXNHXLLTXMVWPM-UHFFFAOYSA-N
M.W :	169.17	Pubchem ID :	1054
Synonyms :	Pyridoxol;Vitamin B6;Gravidox	Chemical Name :	(5-Hydroxy-6-methylpyridine-3,4-diyl)dimethanol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	43.48
TPSA :	73.58 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) :	-7.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.8
Log Po/w (XLOGP3) :	-0.77
Log Po/w (WLOGP) :	-0.22
Log Po/w (MLOGP) :	-0.91
Log Po/w (SILICOS-IT) :	1.0
Consensus Log Po/w :	-0.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.64
Solubility :	38.6 mg/ml ; 0.228 mol/l
Class :	Very soluble
Log S (Ali) :	-0.3
Solubility :	85.3 mg/ml ; 0.504 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	5.46 mg/ml ; 0.0323 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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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