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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
4351-55-7 / [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
Basic Information
CAS
4351-55-7
Multi CAS
Yes
Molecular Formula
C28H46O2
Molecular Weight
414.700000
Exact Mass
414.349781
InChI
InChI=1S/C28H46O2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-29)13-15-27(21,4)26(23)14-16-28(24,25)5/h9,18-20,22-26H,6-8,10-17H2,1-5H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
InChIKey
YEYCQJVCAMFWCO-PXBBAZSNSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
0.89
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
123.98
TPSA
26.3
LogP / Solubility
WLOGP
7.57
MLOGP
6.69
XLogP3
9.1
Consensus LogP
7.79
Log S (ESOL)
-6.72
Class (ESOL)
Insoluble
Log S (Ali)
-8.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.48
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)
0.12
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
