(S)-2-((S)-1-((S)-3-(Acetylthio)-2-methylpropanoyl)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid

Introduction

CAS No. :	74258-86-9	MDL No. :	MFCD00869538
Formula :	C20H26N2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FHHHOYXPRDYHEZ-COXVUDFISA-N
M.W :	406.50	Pubchem ID :	71992
Synonyms :	DU-1219;Cetapril;Alaceprilum	Chemical Name :	(S)-2-((S)-1-((S)-3-(Acetylthio)-2-methylpropanoyl)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	111.36
TPSA :	129.08 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	1.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.307 mg/ml ; 0.000755 mol/l
Class :	Soluble
Log S (Ali) :	-4.45
Solubility :	0.0144 mg/ml ; 0.0000354 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.59
Solubility :	0.104 mg/ml ; 0.000256 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.87

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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