2-((S)-3-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1

Introduction

CAS No. :	86541-74-4	MDL No. :	MFCD00895734
Formula :	C24H29ClN2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPSRQEHTHIMDQM-FKLPMGAJSA-N
M.W :	460.95	Pubchem ID :	5362123
Synonyms :	CGS14824A;Benazepril (hydrochloride);CGS 14824A HCl;Benazepril hydrochloride	Chemical Name :	2-((S)-3-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	127.21
TPSA :	95.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.112 mg/ml ; 0.000244 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0912 mg/ml ; 0.000198 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.09
Solubility :	0.000377 mg/ml ; 0.000000818 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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