CAS RN: 1239015-11-2
(S,R)-In-TOX
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock1 grade group
- Product code: SSC-027530
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1239015-11-2 / (3aR,8bS)-2-[1,2-bis[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
Basic Information
CAS
1239015-11-2
Multi CAS
No
Molecular Formula
C33H29N3O3
Molecular Weight
515.600000
Exact Mass
515.220892
SMILES
CC(CC1=N[C@@H]2[C@H](O1)CC3=CC=CC=C23)(C4=N[C@@H]5[C@H](O4)CC6=CC=CC=C56)C7=N[C@@H]8[C@H](O7)CC9=CC=CC=C89
InChI
InChI=1S/C33H29N3O3/c1-33(31-35-29-22-12-6-3-9-19(22)15-25(29)38-31,32-36-30-23-13-7-4-10-20(23)16-26(30)39-32)17-27-34-28-21-11-5-2-8-18(21)14-24(28)37-27/h2-13,24-26,28-30H,14-17H2,1H3/t24-,25-,26-,28+,29+,30+/m1/s1
InChIKey
YLOSTUMAQZEZMP-LILTZDJXSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
18
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
148.31
TPSA
64.77
LogP / Solubility
WLOGP
5.67
MLOGP
5.02
XLogP3
4.8
Consensus LogP
5.16
Log S (ESOL)
-6.68
Class (ESOL)
Insoluble
Log S (Ali)
-7.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
10
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