CAS RN: 1806331-60-1
(2-Iodo-3,4-dimethoxy-phenyl)-acetic acid methyl ester
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS1806331-60-1
- Purity/Analytical Methods: >99.0%
1806331-60-1 / methyl 2-(2-iodo-3,4-dimethoxyphenyl)acetate
Basic Information
CAS
1806331-60-1
Multi CAS
No
Molecular Formula
C11H13IO4
Molecular Weight
336.120000
Exact Mass
335.985860
SMILES
COC1=C(C(=C(C=C1)CC(=O)OC)I)OC
InChI
InChI=1S/C11H13IO4/c1-14-8-5-4-7(6-9(13)15-2)10(12)11(8)16-3/h4-5H,6H2,1-3H3
InChIKey
WQYRNTJELWQZGM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
67.98
TPSA
44.76
LogP / Solubility
WLOGP
2.02
MLOGP
1.8
XLogP3
2.3
Consensus LogP
2.04
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
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
No
Log Kp (skin permeation)
-3.33
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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