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CAS 107133-36-8 Perindopril erbumine molecular structure lightbox
CAS RN: 107133-36-8

Perindopril erbumine

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  • Product code: starshine_CAS107133-36-8
  • Purity/Analytical Methods: >99.0%
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107133-36-8 / (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;2-methylpropan-2-amine

Perindopril Impurity 65 t-Butylamine | AKOS025401353 | AC-1235

Standard CAS: 107133-36-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
107133-36-8
Multi CAS
Yes
Molecular Formula
C23H43N3O5
Molecular Weight
441.600000
Exact Mass
441.320271
SMILES
CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
InChI
InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
InChIKey
IYNMDWMQHSMDDE-MHXJNQAMSA-N
Synonyms
Perindopril Impurity 65 t-Butylamine AKOS025401353 AC-1235

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.87
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
3
Molar refractivity
120.5
TPSA
121.96

LogP / Solubility

WLOGP
2.68
MLOGP
2.39
XLogP3
2.68
Consensus LogP
2.58
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (88.7%): Harmful if swallowed [Warning Acute toxicity, oral] H361 (90.1%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501

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