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CAS 129970-98-5 (S)-Ethyl 2-((3S,5aS,9aS,10aS)-3-methyl-1,4-dioxodecahydropyrazino[1,2-a]indol-2(1H)-yl)pentanoate molecular structure lightbox
CAS RN: 129970-98-5

(S)-Ethyl 2-((3S,5aS,9aS,10aS)-3-methyl-1,4-dioxodecahydropyrazino[1,2-a]indol-2(1H)-yl)pentanoate

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Batchno.20251011 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS129970-98-5
  • Purity/Analytical Methods: >99.0%
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129970-98-5 / ethyl (2S)-2-[(3S,5aS,9aS,10aS)-3-methyl-1,4-dioxo-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indol-2-yl]pentanoate

Standard CAS: 129970-98-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129970-98-5
Multi CAS
No
Molecular Formula
C19H30N2O4
Molecular Weight
350.500000
Exact Mass
350.220557
SMILES
CCC[C@@H](C(=O)OCC)N1[C@H](C(=O)N2[C@H]3CCCC[C@H]3C[C@H]2C1=O)C
InChI
InChI=1S/C19H30N2O4/c1-4-8-15(19(24)25-5-2)20-12(3)17(22)21-14-10-7-6-9-13(14)11-16(21)18(20)23/h12-16H,4-11H2,1-3H3/t12-,13-,14-,15-,16-/m0/s1
InChIKey
BSZZSBSELAVBAG-QXKUPLGCSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.84
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
92.63
TPSA
66.92

LogP / Solubility

WLOGP
2.11
MLOGP
1.87
XLogP3
2.9
Consensus LogP
2.29
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.29
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
No
Log Kp (skin permeation)
-3.36

Drug-likeness / Medicinal Chemistry

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

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