CAS RN: 2114339-57-8
SAR-439859
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260121 | 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2114339-57-8
- Purity/Analytical Methods: >99.0%
2114339-57-8 / 6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
Basic Information
CAS
2114339-57-8
Multi CAS
No
Molecular Formula
C31H30Cl2FNO3
Molecular Weight
554.500000
Exact Mass
553.158677
SMILES
C1CC2=C(C=CC(=C2)C(=O)O)C(=C(C1)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)O[C@H]5CCN(C5)CCCF
InChI
InChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)/t25-/m0/s1
InChIKey
KISZAGQTIXIVAR-VWLOTQADSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
18
Fraction Csp3
0.32
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
151.22
TPSA
49.77
LogP / Solubility
WLOGP
7.8
MLOGP
6.91
XLogP3
5.3
Consensus LogP
6.67
Log S (ESOL)
-8.01
Class (ESOL)
Insoluble
Log S (Ali)
-9.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.7
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.56
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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