CAS RN: 136949-58-1
Iobitridol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251125 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS136949-58-1
- Purity/Analytical Methods: >99.0%
136949-58-1 / 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
Basic Information
CAS
136949-58-1
Multi CAS
No
Molecular Formula
C20H28I3N3O9
Molecular Weight
835.200000
Exact Mass
834.896000
SMILES
CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)NC(=O)C(CO)CO)I)C(=O)N(C)CC(CO)O)I
InChI
InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)
InChIKey
YLPBXIKWXNRACS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
12
H-bond acceptors
9
H-bond donors
7
Molar refractivity
150.99
TPSA
191.1
LogP / Solubility
WLOGP
-1.11
MLOGP
-0.9
XLogP3
-3
Consensus LogP
-1.67
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.61
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.6
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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