![CAS 1646595-32-5 4-[3,5-Bis(4-carboxyphenyl)-4-prop-3-ynoxyphenyl]benzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1646595-32-5.png)
CAS RN: 1646595-32-5
4-[3,5-Bis(4-carboxyphenyl)-4-prop-3-ynoxyphenyl]benzoic 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.20251221 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB887282
1646595-32-5 / 4-[3,5-bis(4-carboxyphenyl)-4-prop-2-ynoxyphenyl]benzoic acid
Basic Information
CAS
1646595-32-5
Multi CAS
No
Molecular Formula
C30H20O7
Molecular Weight
492.500000
Exact Mass
492.120903
SMILES
C#CCOC1=C(C=C(C=C1C2=CC=C(C=C2)C(=O)O)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C30H20O7/c1-2-15-37-27-25(19-5-11-22(12-6-19)29(33)34)16-24(18-3-9-21(10-4-18)28(31)32)17-26(27)20-7-13-23(14-8-20)30(35)36/h1,3-14,16-17H,15H2,(H,31,32)(H,33,34)(H,35,36)
InChIKey
DKXPFOWYSZHTEP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
24
Fraction Csp3
0.03
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
137.96
TPSA
121.13
LogP / Solubility
WLOGP
5.79
MLOGP
5.13
XLogP3
5.5
Consensus LogP
5.47
Log S (ESOL)
-6.5
Class (ESOL)
Insoluble
Log S (Ali)
-7.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.63
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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