![CAS 170355-78-9 4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoic a cid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/170355-78-9.gif)
CAS RN: 170355-78-9
4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoic a cid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250315 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS170355-78-9
- Purity/Analytical Methods: >99.0%
170355-78-9 / 4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoic acid
Basic Information
CAS
170355-78-9
Multi CAS
No
Molecular Formula
C31H34O5
Molecular Weight
486.600000
Exact Mass
486.240624
SMILES
COCCOCOC1=C(C=C2C=C(C=CC2=C1)C3=CC=C(C=C3)C(=O)O)C45CC6CC(C4)CC(C6)C5
InChI
InChI=1S/C31H34O5/c1-34-8-9-35-19-36-29-15-26-7-6-25(23-2-4-24(5-3-23)30(32)33)13-27(26)14-28(29)31-16-20-10-21(17-31)12-22(11-20)18-31/h2-7,13-15,20-22H,8-12,16-19H2,1H3,(H,32,33)
InChIKey
JBALRFFXKQPVLT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
16
Fraction Csp3
0.45
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
1
Molar refractivity
139.52
TPSA
64.99
LogP / Solubility
WLOGP
6.67
MLOGP
5.91
XLogP3
7.5
Consensus LogP
6.69
Log S (ESOL)
-6.8
Class (ESOL)
Insoluble
Log S (Ali)
-8.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.44
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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