3-((1-Benzyl-1H-indazol-3-yl)oxy)-N,N-dimethylpropan-1-amine hydrochloride

Introduction

CAS No. :	132-69-4	MDL No. :	MFCD00078957
Formula :	C19H24ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNNIWKQLJSNAEQ-UHFFFAOYSA-N
M.W :	345.87	Pubchem ID :	65464
Synonyms :	AF864;Benzydamine hydrochloride	Chemical Name :	3-((1-Benzyl-1H-indazol-3-yl)oxy)-N,N-dimethylpropan-1-amine hydrochloride

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.32
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	101.06
TPSA :	30.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.67
Log Po/w (WLOGP) :	4.22
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.93
Solubility :	0.00409 mg/ml ; 0.0000118 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.03
Solubility :	0.0032 mg/ml ; 0.00000926 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.06
Solubility :	0.000303 mg/ml ; 0.000000875 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

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

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