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CAS 149881-40-3 Trandolapril Related Compound D (25 mg) ((S)-ethyl 2-[(3S, 5aS, 9aR, 10aS)-3-methyl-1,4-dioxodecahydropyrazino[1,2-a]indol-2(1H)-yl]-4-phenylbutanoate) molecular structure lightbox
CAS RN: 149881-40-3

Trandolapril Related Compound D (25 mg) ((S)-ethyl 2-[(3S, 5aS, 9aR, 10aS)-3-methyl-1,4-dioxodecahydropyrazino[1,2-a]indol-2(1H)-yl]-4-phenylbutanoate)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260630 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS149881-40-3
  • Purity/Analytical Methods: >99.0%
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149881-40-3 / ethyl (2S)-2-[(3S,5aS,9aR,10aS)-3-methyl-1,4-dioxo-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indol-2-yl]-4-phenylbutanoate

Standard CAS: 149881-40-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
149881-40-3
Multi CAS
No
Molecular Formula
C24H32N2O4
Molecular Weight
412.500000
Exact Mass
412.236208
SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N2[C@H](C(=O)N3[C@H]4CCCC[C@@H]4C[C@H]3C2=O)C
InChI
InChI=1S/C24H32N2O4/c1-3-30-24(29)20(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-19-12-8-7-11-18(19)15-21(26)23(25)28/h4-6,9-10,16,18-21H,3,7-8,11-15H2,1-2H3/t16-,18+,19-,20-,21-/m0/s1
InChIKey
AKUCMKAPHCGRFV-WTNASJBWSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
112.49
TPSA
66.92

LogP / Solubility

WLOGP
2.94
MLOGP
2.61
XLogP3
4
Consensus LogP
3.18
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H361 (98%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P280, P318, P319, P405, and P501

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