CAS RN: 1907697-57-7
6,6′,6”-(2,4,6-trimethylbenzene-1,3,5-triyl)tris(2-naphthoic acid)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251207 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1907697-57-7
- Purity/Analytical Methods: >99.0%
1907697-57-7 / 6-[3,5-bis(6-carboxynaphthalen-2-yl)-2,4,6-trimethylphenyl]naphthalene-2-carboxylic acid
Basic Information
CAS
1907697-57-7
Multi CAS
No
Molecular Formula
C42H30O6
Molecular Weight
630.700000
Exact Mass
630.204239
SMILES
CC1=C(C(=C(C(=C1C2=CC3=C(C=C2)C=C(C=C3)C(=O)O)C)C4=CC5=C(C=C4)C=C(C=C5)C(=O)O)C)C6=CC7=C(C=C6)C=C(C=C7)C(=O)O
InChI
InChI=1S/C42H30O6/c1-22-37(31-10-4-28-19-34(40(43)44)13-7-25(28)16-31)23(2)39(33-12-6-30-21-36(42(47)48)15-9-27(30)18-33)24(3)38(22)32-11-5-29-20-35(41(45)46)14-8-26(29)17-32/h4-21H,1-3H3,(H,43,44)(H,45,46)(H,47,48)
InChIKey
PVASLHHVLRBRMR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
36
Fraction Csp3
0.07
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
190.36
TPSA
111.9
LogP / Solubility
WLOGP
10.17
MLOGP
9
XLogP3
10.2
Consensus LogP
9.79
Log S (ESOL)
-10.31
Class (ESOL)
Insoluble
Log S (Ali)
-12.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.92
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)
0.65
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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