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

Introduction

CAS No. :	5452-87-9	MDL No. :	MFCD28157290
Formula :	C15H19N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PQHKIDBZBKQYMR-UHFFFAOYSA-N
M.W :	241.33	Pubchem ID :	227430
Synonyms :	NSC19005;Betahistine Impurity C	Chemical Name :	N-Methyl-2-(pyridin-2-yl)-N-(2-(pyridin-2-yl)ethyl)ethanamine

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.61
TPSA :	29.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.461 mg/ml ; 0.00191 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	1.27 mg/ml ; 0.00528 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.52
Solubility :	0.000732 mg/ml ; 0.00000303 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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