CAS RN: 2476800-63-0
INDEX NAME NOT YET ASSIGNED
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250628 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS2476800-63-0
- Purity/Analytical Methods: >99.0%
2476800-63-0 / 4-[3-[2-[4-[2-[3,5-bis(4-carboxyphenyl)phenyl]ethynyl]phenyl]ethynyl]-5-(4-carboxyphenyl)phenyl]benzoic acid
Basic Information
CAS
2476800-63-0
Multi CAS
No
Molecular Formula
C50H30O8
Molecular Weight
758.800000
Exact Mass
758.194068
SMILES
C1=CC(=CC=C1C#CC2=CC(=CC(=C2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C#CC5=CC(=CC(=C5)C6=CC=C(C=C6)C(=O)O)C7=CC=C(C=C7)C(=O)O
InChI
InChI=1S/C50H30O8/c51-47(52)39-17-9-35(10-18-39)43-25-33(26-44(29-43)36-11-19-40(20-12-36)48(53)54)7-5-31-1-2-32(4-3-31)6-8-34-27-45(37-13-21-41(22-14-37)49(55)56)30-46(28-34)38-15-23-42(24-16-38)50(57)58/h1-4,9-30H,(H,51,52)(H,53,54)(H,55,56)(H,57,58)
InChIKey
YWZGYYCKJXPWNJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
58
Aromatic heavy atom count
42
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
4
Molar refractivity
220.87
TPSA
149.2
LogP / Solubility
WLOGP
9.95
MLOGP
8.82
XLogP3
10.6
Consensus LogP
9.79
Log S (ESOL)
-10.82
Class (ESOL)
Insoluble
Log S (Ali)
-12.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.81
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.29
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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