CAS RN: 1806323-40-9
2-Fluoro-1-iodo-3,4-dimethyl-benzene
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1806323-40-9
- Purity/Analytical Methods: >99.0%
1806323-40-9 / 2-fluoro-1-iodo-3,4-dimethylbenzene
Basic Information
CAS
1806323-40-9
Multi CAS
No
Molecular Formula
C8H8FI
Molecular Weight
250.050000
Exact Mass
249.965480
SMILES
CC1=C(C(=C(C=C1)I)F)C
InChI
InChI=1S/C8H8FI/c1-5-3-4-7(10)8(9)6(5)2/h3-4H,1-2H3
InChIKey
FMTLTHQXDYUJAG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
1
Molar refractivity
48.59
TPSA
0.0000
LogP / Solubility
WLOGP
3.05
MLOGP
2.69
XLogP3
3.4
Consensus LogP
3.05
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08
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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