CAS RN: 1383916-83-3
6,6′,6″-(benzene-1,3,5-triyl)tris(2-naphthoic acid)
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260107 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1383916-83-3
- Purity/Analytical Methods: >99.0%
1383916-83-3 / 6-[3,5-bis(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid
Basic Information
CAS
1383916-83-3
Multi CAS
No
Molecular Formula
C39H24O6
Molecular Weight
588.600000
Exact Mass
588.157288
SMILES
C1=CC2=C(C=CC(=C2)C(=O)O)C=C1C3=CC(=CC(=C3)C4=CC5=C(C=C4)C=C(C=C5)C(=O)O)C6=CC7=C(C=C6)C=C(C=C7)C(=O)O
InChI
InChI=1S/C39H24O6/c40-37(41)31-10-7-22-13-28(4-1-25(22)16-31)34-19-35(29-5-2-26-17-32(38(42)43)11-8-23(26)14-29)21-36(20-34)30-6-3-27-18-33(39(44)45)12-9-24(27)15-30/h1-21H,(H,40,41)(H,42,43)(H,44,45)
InChIKey
VTROUXWDAQESAI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
36
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
176.15
TPSA
111.9
LogP / Solubility
WLOGP
9.24
MLOGP
8.18
XLogP3
9.1
Consensus LogP
8.84
Log S (ESOL)
-9.51
Class (ESOL)
Insoluble
Log S (Ali)
-11.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.88
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)
0.25
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6
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