CAS RN: 171864-80-5
TRYPROSTATIN A
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251202 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS171864-80-5
- Purity/Analytical Methods: >99.0%
171864-80-5 / (3S,8aS)-3-[[6-methoxy-2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Basic Information
CAS
171864-80-5
Multi CAS
No
Molecular Formula
C22H27N3O3
Molecular Weight
381.500000
Exact Mass
381.205242
SMILES
CC(=CCC1=C(C2=C(N1)C=C(C=C2)OC)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3)C
InChI
InChI=1S/C22H27N3O3/c1-13(2)6-9-17-16(15-8-7-14(28-3)11-18(15)23-17)12-19-22(27)25-10-4-5-20(25)21(26)24-19/h6-8,11,19-20,23H,4-5,9-10,12H2,1-3H3,(H,24,26)/t19-,20-/m0/s1
InChIKey
XNRPVPHNDQHWLJ-PMACEKPBSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
9
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
108.36
TPSA
74.43
LogP / Solubility
WLOGP
2.72
MLOGP
2.41
XLogP3
3.4
Consensus LogP
2.84
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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