CAS RN: 2553217-91-5
BSH-IN-1
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.20260309 | 5mg / 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2553217-91-5
- Purity/Analytical Methods: >99.0%
2553217-91-5 / (5R)-5-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-fluorohexan-2-one
Basic Information
CAS
2553217-91-5
Multi CAS
No
Molecular Formula
C25H41FO3
Molecular Weight
408.600000
Exact Mass
408.303973
SMILES
C[C@H](CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C25H41FO3/c1-15(4-5-18(28)14-26)19-6-7-20-23-21(9-11-25(19,20)3)24(2)10-8-17(27)12-16(24)13-22(23)29/h15-17,19-23,27,29H,4-14H2,1-3H3/t15-,16+,17-,19-,20+,21+,22-,23+,24+,25-/m1/s1
InChIKey
XDVGNIBMZHDZLL-GDQMVUAZSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.96
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
111.99
TPSA
57.53
LogP / Solubility
WLOGP
4.93
MLOGP
4.37
XLogP3
5.5
Consensus LogP
4.93
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.01
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
Yes
Log Kp (skin permeation)
-1.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8
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