N-((1-Allylpyrrolidin-2-yl)methyl)-6-methoxy-1H-benzo[d][1,2,3]triazole-5-carboxamide hydrochloride

Introduction

CAS No. :	59338-87-3	MDL No. :	MFCD02183928
Formula :	C16H22ClN5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	351.83	Pubchem ID :	-
Synonyms :	Alizapride (hydrochloride);Alizapride hydrochloride	Chemical Name :	N-((1-Allylpyrrolidin-2-yl)methyl)-6-methoxy-1H-benzo[d][1,2,3]triazole-5-carboxamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.44
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	98.21
TPSA :	83.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.044 mg/ml ; 0.000125 mol/l
Class :	Soluble
Log S (Ali) :	-4.7
Solubility :	0.00701 mg/ml ; 0.0000199 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0268 mg/ml ; 0.000076 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.02

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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