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CAS 1612219-57-4 4-Acetyl-2-iodobenzoic acid molecular structure lightbox
CAS RN: 1612219-57-4

4-Acetyl-2-iodobenzoic acid

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  • Product code: LINA900606
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1612219-57-4 / 4-acetyl-2-iodobenzoic acid

Standard CAS: 1612219-57-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1612219-57-4
Multi CAS
No
Molecular Formula
C9H7IO3
Molecular Weight
290.050000
Exact Mass
289.943990
SMILES
CC(=O)C1=CC(=C(C=C1)C(=O)O)I
InChI
InChI=1S/C9H7IO3/c1-5(11)6-2-3-7(9(12)13)8(10)4-6/h2-4H,1H3,(H,12,13)
InChIKey
AXHJEOGNSSBUAX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.12
TPSA
54.37

LogP / Solubility

WLOGP
2.19
MLOGP
1.94
XLogP3
1.8
Consensus LogP
1.98
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-2.93

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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