CAS RN: 58123-75-4
4-cyano-3-iodoBenzoic acid
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS58123-75-4
- Purity/Analytical Methods: >99.0%
58123-75-4 / 4-cyano-3-iodobenzoic acid
Basic Information
CAS
58123-75-4
Multi CAS
No
Molecular Formula
C8H4InO2
Molecular Weight
273.030000
Exact Mass
272.928680
InChI
InChI=1S/C8H4INO2/c9-7-3-5(8(11)12)1-2-6(7)4-10/h1-3H,(H,11,12)
InChIKey
MAPYTADMDDOORV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.83
TPSA
61.09
LogP / Solubility
WLOGP
1.86
MLOGP
1.65
XLogP3
1.8
Consensus LogP
1.77
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06
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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