CAS RN: 15459-49-1
2-Chloro-4,6-diiodophenol
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS15459-49-1
- Purity/Analytical Methods: >99.0%
15459-49-1 / 2-chloro-4,6-diiodophenol
Basic Information
CAS
15459-49-1
Multi CAS
No
Molecular Formula
C6H3ClI2O
Molecular Weight
380.350000
Exact Mass
379.796190
SMILES
C1=C(C=C(C(=C1Cl)O)I)I
InChI
InChI=1S/C6H3ClI2O/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H
InChIKey
VWNMRWQDRVTTTM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.55
TPSA
20.23
LogP / Solubility
WLOGP
3.25
MLOGP
2.89
XLogP3
5.1
Consensus LogP
3.75
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
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)
-2.73
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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