4-(Aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol dihydrochloride

Introduction

CAS No. :	524-36-7	MDL No. :	MFCD00012808
Formula :	C8H14Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNWCOANXZNKMLR-UHFFFAOYSA-N
M.W :	241.12	Pubchem ID :	10664
Synonyms :	Pyridoxamine (hydrochloride);Pyridoxylamine	Chemical Name :	4-(Aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol dihydrochloride

Physicochemical Properties

Num. heavy atoms :	14
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 :	58.96
TPSA :	79.37 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 :	Yes
Log Kp (skin permeation) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	4.71 mg/ml ; 0.0195 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	7.13 mg/ml ; 0.0296 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	4.74 mg/ml ; 0.0197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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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