![CAS 1234474-57-7 3-Benzofuranacetic acid, 6-[[2′,6′-dimethyl-4′-[3-(methylsulfonyl)propoxy][1,1′-biphenyl]-3-yl]methoxy]-2,3-dihydro-, (3R)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1234474-57-7.gif)
CAS RN: 1234474-57-7
3-Benzofuranacetic acid, 6-[[2′,6′-dimethyl-4′-[3-(methylsulfonyl)propoxy][1,1′-biphenyl]-3-yl]methoxy]-2,3-dihydro-, (3R)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250602 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1234474-57-7
- Purity/Analytical Methods: >99.0%
1234474-57-7 / 2-[(3R)-6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
Basic Information
CAS
1234474-57-7
Multi CAS
No
Molecular Formula
C29H32O7S
Molecular Weight
524.600000
Exact Mass
524.186875
SMILES
CC1=CC(=CC(=C1C2=CC=CC(=C2)COC3=CC4=C(C=C3)[C@H](CO4)CC(=O)O)C)OCCCS(=O)(=O)C
InChI
InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m0/s1
InChIKey
BZCALJIHZVNMGJ-QHCPKHFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.34
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
1
Molar refractivity
142.44
TPSA
99.13
LogP / Solubility
WLOGP
5.31
MLOGP
4.71
XLogP3
4.7
Consensus LogP
4.91
Log S (ESOL)
-6.07
Class (ESOL)
Insoluble
Log S (Ali)
-7.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.8
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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