CAS RN: 222294-61-3
Fern-7-en-19-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260111 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS222294-61-3
- Purity/Analytical Methods: >99.0%
222294-61-3 / (3R,3aR,5aS,7aS,11aS,11bR,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-3,4,5,7,7a,9,10,11,11b,12,13,13b-dodecahydro-2H-cyclopenta[a]chrysen-1-one
Basic Information
CAS
222294-61-3
Multi CAS
No
Molecular Formula
C30H48O
Molecular Weight
424.700000
Exact Mass
424.370516
SMILES
CC(C)[C@H]1CC(=O)[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C
InChI
InChI=1S/C30H48O/c1-19(2)22-18-23(31)25-28(22,6)16-17-29(7)21-10-11-24-26(3,4)13-9-14-27(24,5)20(21)12-15-30(25,29)8/h10,19-20,22,24-25H,9,11-18H2,1-8H3/t20-,22+,24-,25+,27+,28+,29+,30-/m0/s1
InChIKey
YGXDNAKJACTKPU-VGZKZLLDSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
129.65
TPSA
17.07
LogP / Solubility
WLOGP
8.23
MLOGP
7.27
XLogP3
8.9
Consensus LogP
8.13
Log S (ESOL)
-7.59
Class (ESOL)
Insoluble
Log S (Ali)
-8.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.37
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)
0.53
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
7.5
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