4-(4-Chlorobenzyl)-2-(1-methylazepan-4-yl)phthalazin-1(2H)-one hydrochloride

Introduction

CAS No. :	79307-93-0	MDL No. :	MFCD00242783
Formula :	C22H25Cl2N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YEJAJYAHJQIWNU-UHFFFAOYSA-N
M.W :	418.36	Pubchem ID :	54360
Synonyms :	Azelastine (hydrochloride);Azelastine hydrochloride;Azeptin;Rhinolast;Allergodil;Optivar;Astelin	Chemical Name :	4-(4-Chlorobenzyl)-2-(1-methylazepan-4-yl)phthalazin-1(2H)-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	122.23
TPSA :	38.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.17
Log Po/w (WLOGP) :	4.72
Log Po/w (MLOGP) :	4.49
Log Po/w (SILICOS-IT) :	4.38
Consensus Log Po/w :	3.75

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.92
Solubility :	0.000508 mg/ml ; 0.00000121 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.72
Solubility :	0.000803 mg/ml ; 0.00000192 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.04
Solubility :	0.0000377 mg/ml ; 0.0000000902 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.69

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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