N-Methyl-2-(pyridin-2-yl)ethanamine dihydrochloride

Introduction

CAS No. :	5579-84-0	MDL No. :	MFCD00012813
Formula :	C8H14Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XVDFMHARQUBJRE-UHFFFAOYSA-N
M.W :	209.12	Pubchem ID :	68643
Synonyms :	Betahistine (hydrochloride);PT-9;Betahistine dihydrochloride	Chemical Name :	N-Methyl-2-(pyridin-2-yl)ethanamine dihydrochloride

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.55
TPSA :	24.92 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.376 mg/ml ; 0.0018 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.758 mg/ml ; 0.00363 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.12 mg/ml ; 0.000573 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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