2-((S)-N-(2,3-Dihydro-1H-inden-2-yl)-2-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanamido)ace

Introduction

CAS No. :	83435-67-0	MDL No. :	MFCD00884619
Formula :	C26H33ClN2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FDJCVHVKXFIEPJ-JCNFZFLDSA-N
M.W :	489.00	Pubchem ID :	5362115
Synonyms :	Delapril Hydrochloride;Alindapril Hydrochloride;Delapril HCl, Delapril hydrochloride	Chemical Name :	2-((S)-N-(2,3-Dihydro-1H-inden-2-yl)-2-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanamido)acetic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.42
Num. rotatable bonds :	13
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	132.35
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) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	3.75
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0661 mg/ml ; 0.000135 mol/l
Class :	Soluble
Log S (Ali) :	-4.19
Solubility :	0.0315 mg/ml ; 0.0000644 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.28
Solubility :	0.000258 mg/ml ; 0.000000528 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.23

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P305+P351+P338	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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