(Z)-2-(11-(3-(Dimethylamino)propylidene)-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid hydrochlori

Introduction

CAS No. :	140462-76-6	MDL No. :	MFCD00875716
Formula :	C21H24ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HVRLZEKDTUEKQH-NOILCQHBSA-N
M.W :	373.87	Pubchem ID :	5282402
Synonyms :	KW4679;ALO4943A;Patanase;Pataday;Olopatadine (hydrochloride);Olopatadine hydrochloride	Chemical Name :	(Z)-2-(11-(3-(Dimethylamino)propylidene)-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.19
TPSA :	49.77 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 :	No
Log Kp (skin permeation) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	4.24
Log Po/w (MLOGP) :	3.1
Log Po/w (SILICOS-IT) :	4.05
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.094 mg/ml ; 0.000251 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.418 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.9
Solubility :	0.000467 mg/ml ; 0.00000125 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.93

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P273-P301+P310+P330-P391-P405-P501	UN#:	2811
Hazard Statements:	H301-H400	Packing Group:	Ⅲ
GHS Pictogram:

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