3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde hydrochloride

Introduction

CAS No. :	65-22-5	MDL No. :	MFCD00012809
Formula :	C8H10ClNO3	Boiling Point :	-
Linear Structure Formula :	OCHC5HN(OH)CH3(CH2OH)·HCl	InChI Key :	FCHXJFJNDJXENQ-UHFFFAOYSA-N
M.W :	203.62	Pubchem ID :	6171
Synonyms :	Pyridoxal (hydrochloride);Pyridoxal hydrochloride;HQ	Chemical Name :	3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde hydrochloride

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.71
TPSA :	70.42 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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	-0.68
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.402 mg/ml ; 0.00198 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.0967 mg/ml ; 0.000475 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.61
Solubility :	5.02 mg/ml ; 0.0247 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

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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