CAS RN: 2055-97-2
3,5-DIIODO-4′-(4-HYDROXYPHENOXY)BENZOIC ACID
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS2055-97-2
- Purity/Analytical Methods: >99.0%
2055-97-2 / 4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodobenzoic acid
Basic Information
CAS
2055-97-2
Multi CAS
No
Molecular Formula
C13H6I4O4
Molecular Weight
733.800000
Exact Mass
733.644500
SMILES
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C(=O)O
InChI
InChI=1S/C13H6I4O4/c14-7-3-6(4-8(15)11(7)18)21-12-9(16)1-5(13(19)20)2-10(12)17/h1-4,18H,(H,19,20)
InChIKey
HKJUOMPYMPXLFS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
112.45
TPSA
66.76
LogP / Solubility
WLOGP
5.3
MLOGP
4.73
XLogP3
5.2
Consensus LogP
5.08
Log S (ESOL)
-7.95
Class (ESOL)
Insoluble
Log S (Ali)
-9.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.19
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.43
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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