CAS RN: 171569-01-0
1 4-DIIODO-2 5-DIOCTYLBENZENE
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS171569-01-0
- Purity/Analytical Methods: >99.0%
171569-01-0 / 1,4-diiodo-2,5-dioctylbenzene
Basic Information
CAS
171569-01-0
Multi CAS
No
Molecular Formula
C22H36I2
Molecular Weight
554.300000
Exact Mass
554.090650
SMILES
CCCCCCCCC1=CC(=C(C=C1I)CCCCCCCC)I
InChI
InChI=1S/C22H36I2/c1-3-5-7-9-11-13-15-19-17-22(24)20(18-21(19)23)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKey
JNTDOQWSWMNCCX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.73
Rotatable bonds
14
Molar refractivity
126.04
TPSA
0.0000
LogP / Solubility
WLOGP
8.7
MLOGP
7.7
XLogP3
11.3
Consensus LogP
9.23
Log S (ESOL)
-8.02
Class (ESOL)
Insoluble
Log S (Ali)
-10.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.17
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.08
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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