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: 1000g
- 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 |
|---|---|---|---|---|
| 1000g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
30968-45-7 / methyl (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylate
Basic Information
CAS
30968-45-7
Multi CAS
Yes
Molecular Formula
C21H34O2
Molecular Weight
318.500000
Exact Mass
318.255880
InChI
InChI=1S/C21H34O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h13-14,16-18H,6-12H2,1-5H3/t16?,17-,18+,20+,21+/m0/s1
InChIKey
MARRJGBPDCCAEK-HSLMUJISSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
93.94
TPSA
26.3
LogP / Solubility
WLOGP
5.37
MLOGP
4.74
XLogP3
5.8
Consensus LogP
5.3
Log S (ESOL)
-5.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.43
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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- CAS RN: 1528-53-6
- Product Code: ICTT1446
- Purity/Analytical method: >97.0%(GC)
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