![CAS 1421760-64-6 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-4-[[(2-hydroxyphenyl)amino]carbonyl]-5-(1-methylethyl)-3-phenyl-, sodium salt, hydrate (1:1:2), (βR,δR)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1421760-64-6.gif)
CAS RN: 1421760-64-6
1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-4-[[(2-hydroxyphenyl)amino]carbonyl]-5-(1-methylethyl)-3-phenyl-, sodium salt, hydrate (1:1:2), (βR,δR)-
Product Availability
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250319 | 1mg | In stock | Inquiry |
- Product code: starshine_CAS1421760-64-6
- Purity/Analytical Methods: >99.0%
1421760-64-6 / 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-4-[[(2-hydroxyphenyl)amino]carbonyl]-5-(1-methylethyl)-3-phenyl-, sodium salt, hydrate (1:1:2), (βR,δR)-
Basic Information
CAS
1421760-64-6
Multi CAS
No
Molecular Formula
C33H37FN2NaO7
Molecular Weight
615.600000
Exact Mass
615.248249
SMILES
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4O.O.[Na]
InChI
InChI=1S/C33H35FN2O6.Na/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41;/h3-15,20,24-25,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41);/q;+1/p-1/t24-,25-;/m1./s1
InChIKey
QVDRRNJKXOOFBG-JIMLSGQQSA-M
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
23
Fraction Csp3
0.27
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
5
Molar refractivity
168.28
TPSA
163.52
LogP / Solubility
WLOGP
4.81
MLOGP
4.29
XLogP3
4.81
Consensus LogP
4.64
Log S (ESOL)
-6.28
Class (ESOL)
Insoluble
Log S (Ali)
-8.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.1
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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