CAS RN: 134080-67-4
Benzene, 1,1′,1”,1”’-methanetetrayltetrakis[4-iodo-
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS134080-67-4
- Purity/Analytical Methods: >99.0%
134080-67-4 / 1-iodo-4-[tris(4-iodophenyl)methyl]benzene
Basic Information
CAS
134080-67-4
Multi CAS
No
Molecular Formula
C25H16I4
Molecular Weight
824.000000
Exact Mass
823.743100
SMILES
C1=CC(=CC=C1C(C2=CC=C(C=C2)I)(C3=CC=C(C=C3)I)C4=CC=C(C=C4)I)I
InChI
InChI=1S/C25H16I4/c26-21-9-1-17(2-10-21)25(18-3-11-22(27)12-4-18,19-5-13-23(28)14-6-19)20-7-15-24(29)16-8-20/h1-16H
InChIKey
GGQCFEVXYDVISX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
24
Fraction Csp3
0.04
Rotatable bonds
4
Molar refractivity
155.62
TPSA
0.0000
LogP / Solubility
WLOGP
8.49
MLOGP
7.54
XLogP3
9.6
Consensus LogP
8.54
Log S (ESOL)
-10.64
Class (ESOL)
Insoluble
Log S (Ali)
-12.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.54
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.72
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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