5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloride

Introduction

CAS No. :	148-51-6	MDL No. :	MFCD00051296
Formula :	C8H12ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QZKKOQQIVLXUEI-UHFFFAOYSA-N
M.W :	189.64	Pubchem ID :	67417
Synonyms :	Deoxypyridoxine hydrochloride;4-deoxy Pyridoxine (hydrochloride);4-DPD;DOP;4-Deoxypyridoxine;4-Deoxypyridoxine hydrochloride	Chemical Name :	5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloride

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.28
TPSA :	53.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.73
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	3.15 mg/ml ; 0.0166 mol/l
Class :	Very soluble
Log S (Ali) :	-1.43
Solubility :	7.06 mg/ml ; 0.0372 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	1.74 mg/ml ; 0.00916 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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