CAS RN: 690226-82-5
3-Iodo-1-nitronaphthalene
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock1 grade group
- Product code: starshine_CAS690226-82-5
- Purity/Analytical Methods: >99.0%
690226-82-5 / 3-iodo-1-nitronaphthalene
Basic Information
CAS
690226-82-5
Multi CAS
No
Molecular Formula
C10H6InO2
Molecular Weight
299.060000
Exact Mass
298.944330
InChI
InChI=1S/C10H6INO2/c11-8-5-7-3-1-2-4-9(7)10(6-8)12(13)14/h1-6H
InChIKey
IIYXVQAXBHZJAX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
63.32
TPSA
43.14
LogP / Solubility
WLOGP
3.35
MLOGP
2.96
XLogP3
3.8
Consensus LogP
3.37
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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