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CAS 110221-44-8 Temocapril hydrochloride molecular structure lightbox
CAS RN: 110221-44-8

Temocapril hydrochloride

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Batchno.20250804 100mg In stock Inquiry
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Batchno.20260329 1mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS110221-44-8
  • Purity/Analytical Methods: >99.0%
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110221-44-8 / 2-[(2S,6R)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid;hydrochloride

temocapril hydrochloride | Temocapril HCl | Acecol

Standard CAS: 110221-44-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110221-44-8
Multi CAS
Yes
Molecular Formula
C23H29ClN2O5S2
Molecular Weight
513.100000
Exact Mass
512.120642
SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CS[C@@H](CN(C2=O)CC(=O)O)C3=CC=CS3.Cl
InChI
InChI=1S/C23H28N2O5S2.ClH/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27;/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27);1H/t17-,18-,20-;/m0./s1
InChIKey
XDDQNOKKZKHBIX-ASBZXGSUSA-N
Synonyms
temocapril hydrochloride Temocapril HCl Acecol CS-622 DTXSID7046914

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
11
Fraction Csp3
0.43
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
2
Molar refractivity
133.09
TPSA
95.94

LogP / Solubility

WLOGP
3.39
MLOGP
3.02
XLogP3
3.39
Consensus LogP
3.27
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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