CAS RN: 1859-87-6
ECHINULIN
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250410 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1859-87-6
- Purity/Analytical Methods: >99.0%
1859-87-6 / (3S,6S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
Basic Information
CAS
1859-87-6
Multi CAS
No
Molecular Formula
C29H39N3O2
Molecular Weight
461.600000
Exact Mass
461.304228
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=C(NC3=C(C=C(C=C23)CC=C(C)C)CC=C(C)C)C(C)(C)C=C
InChI
InChI=1S/C29H39N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-15,19,24,32H,1,12-13,16H2,2-8H3,(H,30,34)(H,31,33)/t19-,24-/m0/s1
InChIKey
DIKMWTRJIZQJMY-CYFREDJKSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
9
Fraction Csp3
0.45
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
3
Molar refractivity
141.03
TPSA
73.99
LogP / Solubility
WLOGP
5.19
MLOGP
4.6
XLogP3
7
Consensus LogP
5.6
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.93
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
Customers Also Viewed
-
-
-
-
3-BENZYLOXY-4-METHOXYBENZYL ALCOHOL
- CAS RN: 1860-60-2
- Product Code: starshine_CAS1860-60-2
- Purity/Analytical method: >99.0%
-
-
Benfluralin
- CAS RN: 1861-40-1
- Product Code: starshine_CAS1861-40-1
- Purity/Analytical method: >99.0%
