CAS RN: 101422-39-3
3,3′-diiodo-2,2′-bibenzofuran
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260411 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS101422-39-3
- Purity/Analytical Methods: >99.0%
101422-39-3 / 3-iodo-2-(3-iodo-1-benzofuran-2-yl)-1-benzofuran
3,3'-Diiodo-2,2'-bibenzofuran
Basic Information
CAS
101422-39-3
Multi CAS
No
Molecular Formula
C16H8I2O2
Molecular Weight
486.040000
Exact Mass
485.861370
SMILES
C1=CC=C2C(=C1)C(=C(O2)C3=C(C4=CC=CC=C4O3)I)I
InChI
InChI=1S/C16H8I2O2/c17-13-9-5-1-3-7-11(9)19-15(13)16-14(18)10-6-2-4-8-12(10)20-16/h1-8H
InChIKey
XCPXZRBYCHYVAW-UHFFFAOYSA-N
Synonyms
3,3'-Diiodo-2,2'-bibenzofuran
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
18
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
96.86
TPSA
26.28
LogP / Solubility
WLOGP
6.06
MLOGP
5.36
XLogP3
5.7
Consensus LogP
5.71
Log S (ESOL)
-7.27
Class (ESOL)
Insoluble
Log S (Ali)
-7.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.97
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)
-1.39
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
2
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