CAS RN: 60166-93-0
Iopamidol
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS60166-93-0
- Purity/Analytical Methods: >99.0%
60166-93-0 / 1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxamide
Basic Information
CAS
60166-93-0
Multi CAS
Yes
Molecular Formula
C17H22I3N3O8
Molecular Weight
777.100000
Exact Mass
776.854100
InChI
InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1
InChIKey
XQZXYNRDCRIARQ-LURJTMIESA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
8
Molar refractivity
135.76
TPSA
188.45
LogP / Solubility
WLOGP
-1.01
MLOGP
-0.82
XLogP3
-2.4
Consensus LogP
-1.41
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
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)
-8.18
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
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