CAS RN: 208114-93-6
9ALPHA,15R-DIHYDROXY-11BETA-FLUORO-15-(2,3-DIHYDRO-1H-INDEN-2-YL)-16,17,18, 19,20-PENTANOR-PROSTA-5Z,13E-DIEN-1-OIC ACID, ISOPROPYL ESTER
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260411 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS208114-93-6
- Purity/Analytical Methods: >99.0%
208114-93-6 / propan-2-yl (Z)-7-[(1R,2R,3S,5S)-2-[(E,3R)-3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate
Basic Information
CAS
208114-93-6
Multi CAS
No
Molecular Formula
C27H37FO4
Molecular Weight
444.600000
Exact Mass
444.267588
SMILES
CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@@H]([C@@H]1/C=C/[C@@H](C2CC3=CC=CC=C3C2)O)F)O
InChI
InChI=1S/C27H37FO4/c1-18(2)32-27(31)12-6-4-3-5-11-23-22(24(28)17-26(23)30)13-14-25(29)21-15-19-9-7-8-10-20(19)16-21/h3,5,7-10,13-14,18,21-26,29-30H,4,6,11-12,15-17H2,1-2H3/b5-3-,14-13+/t22-,23-,24+,25-,26+/m1/s1
InChIKey
NHXJEEIAJJWMNC-FUERGKQZSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
2
Molar refractivity
123.82
TPSA
66.76
LogP / Solubility
WLOGP
4.72
MLOGP
4.18
XLogP3
4.8
Consensus LogP
4.57
Log S (ESOL)
-5.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.67
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)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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