11-(2-(4-Methylpiperazin-1-yl)acetyl)-5,11-dihydro-6H-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one dihyd

Introduction

CAS No. :	29868-97-1	MDL No. :	MFCD00055214
Formula :	C19H23Cl2N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FFNMBRCFFADNAO-UHFFFAOYSA-N
M.W :	424.32	Pubchem ID :	71405
Synonyms :	Gastrozepin dihydrochloride;Pirenzepin dihydrochloride;Gastrozepin;Pirenzepine (hydrochloride);LS 519;Pirenzepine dihydrochloride	Chemical Name :	11-(2-(4-Methylpiperazin-1-yl)acetyl)-5,11-dihydro-6H-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one dihydrochloride

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.32
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	122.64
TPSA :	74.23 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) :	-7.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0772 mg/ml ; 0.000182 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.567 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.0102 mg/ml ; 0.000024 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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