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

Introduction

CAS No. :	58-56-0	MDL No. :	MFCD00012807
Formula :	C8H12ClNO3	Boiling Point :	-
Linear Structure Formula :	(HOCH2)2C5HN(OH)CH3·HCl	InChI Key :	-
M.W :	205.64	Pubchem ID :	-
Synonyms :	Pyridoxol hydrochloride;Vitamin B6 hydrochloride;Pyridoxine HCl	Chemical Name :	(5-Hydroxy-6-methylpyridine-3,4-diyl)dimethanol hydrochloride

Physicochemical Properties

Num. heavy atoms :	13
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 :	50.45
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) :	-7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.03
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	-0.59
Log Po/w (SILICOS-IT) :	1.0
Consensus Log Po/w :	0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	9.33 mg/ml ; 0.0454 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	15.3 mg/ml ; 0.0746 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	6.64 mg/ml ; 0.0323 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine