CAS RN: 1803829-27-7
Benzene, 2-fluoro-1,3-diiodo-5-methoxy-
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1803829-27-7
- Purity/Analytical Methods: >99.0%
1803829-27-7 / 2-fluoro-1,3-diiodo-5-methoxybenzene
Basic Information
CAS
1803829-27-7
Multi CAS
No
Molecular Formula
C7H5FI2O
Molecular Weight
377.920000
Exact Mass
377.841390
SMILES
COC1=CC(=C(C(=C1)I)F)I
InChI
InChI=1S/C7H5FI2O/c1-11-4-2-5(9)7(8)6(10)3-4/h2-3H,1H3
InChIKey
PXJYZNURRWECGR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
58.39
TPSA
9.23
LogP / Solubility
WLOGP
3.04
MLOGP
2.7
XLogP3
3.3
Consensus LogP
3.01
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
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)
-2.86
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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