1-((2'-(2H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-5,7-diethyl-3,4-dihydro-1,6-naphthyridin-2(1H

Introduction

CAS No. :	146709-78-6	MDL No. :	MFCD00921888
Formula :	C26H27ClN6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NAGGAAHTUXEGFG-UHFFFAOYSA-N
M.W :	474.99	Pubchem ID :	9826191
Synonyms :	ZD 7155 (hydrochloride)	Chemical Name :	1-((2'-(2H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-5,7-diethyl-3,4-dihydro-1,6-naphthyridin-2(1H)-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.27
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	138.84
TPSA :	87.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.98
Log Po/w (WLOGP) :	4.8
Log Po/w (MLOGP) :	4.07
Log Po/w (SILICOS-IT) :	5.57
Consensus Log Po/w :	3.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.03
Solubility :	0.000446 mg/ml ; 0.00000094 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.56
Solubility :	0.000131 mg/ml ; 0.000000276 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.6
Solubility :	0.000000119 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.45

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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