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: 10g
- 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 |
|---|---|---|---|---|
| 10g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
633-31-8 / [(3S,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
Basic Information
CAS
633-31-8
Multi CAS
Yes
Molecular Formula
C30H50O2
Molecular Weight
442.700000
Exact Mass
442.381081
InChI
InChI=1S/C30H50O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h11,20-21,23-27H,7-10,12-19H2,1-6H3/t21?,23-,24?,25+,26-,27-,29?,30?/m0/s1
InChIKey
CCORPVHYPHHRKB-AOZQTVIPSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Fraction Csp3
0.9
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
133.22
TPSA
26.3
LogP / Solubility
WLOGP
8.35
MLOGP
7.38
XLogP3
9.6
Consensus LogP
8.44
Log S (ESOL)
-7.38
Class (ESOL)
Insoluble
Log S (Ali)
-9.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
