2-((2S,6R)-6-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-4-

Introduction

CAS No. :	110221-44-8	MDL No. :	MFCD00933433
Formula :	C23H29ClN2O5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XDDQNOKKZKHBIX-ASBZXGSUSA-N
M.W :	513.07	Pubchem ID :	443873
Synonyms :	Temocapril (hydrochloride);CS-622 HCl;CS 622;Temocapril hydrochloride	Chemical Name :	2-((2S,6R)-6-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-4-yl)acetic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.43
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	136.77
TPSA :	149.48 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	4.0
Consensus Log Po/w :	2.17

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.111 mg/ml ; 0.000217 mol/l
Class :	Soluble
Log S (Ali) :	-4.54
Solubility :	0.0149 mg/ml ; 0.000029 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.46
Solubility :	0.00177 mg/ml ; 0.00000344 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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