CAS RN: 55215-55-9
1,4-Diiodo-2-methoxy-5-nitrobenzene
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS55215-55-9
- Purity/Analytical Methods: >99.0%
55215-55-9 / 1,4-diiodo-2-methoxy-5-nitrobenzene
Basic Information
CAS
55215-55-9
Multi CAS
No
Molecular Formula
C7H5I2NO3
Molecular Weight
404.930000
Exact Mass
404.835890
InChI
InChI=1S/C7H5I2NO3/c1-13-7-3-4(8)6(10(11)12)2-5(7)9/h2-3H,1H3
InChIKey
FHHITWDCJKUHAS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
65.08
TPSA
52.37
LogP / Solubility
WLOGP
2.81
MLOGP
2.5
XLogP3
3
Consensus LogP
2.77
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.87
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: starshine_CAS55224-94-7
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