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CAS 31112-62-6 Metrizamide molecular structure lightbox
CAS RN: 31112-62-6

Metrizamide

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  • Product code: starshine_CAS31112-62-6
  • Purity/Analytical Methods: >99.0%
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31112-62-6 / 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

Standard CAS: 31112-62-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31112-62-6
Multi CAS
Yes
Molecular Formula
C18H22I3N3O8
Molecular Weight
789.100000
Exact Mass
788.854100
InChI
InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1
InChIKey
BAQCROVBDNBEEB-UBYUBLNFSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
6
Molar refractivity
139.21
TPSA
168.66

LogP / Solubility

WLOGP
-0.03
MLOGP
0.05
XLogP3
-0.4
Consensus LogP
-0.13
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.37
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)
-7.55

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
5

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