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CAS 107793-72-6 IOXILAN (400 MG) molecular structure lightbox
CAS RN: 107793-72-6

IOXILAN (400 MG)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260228 5mg / 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS107793-72-6
  • Purity/Analytical Methods: >99.0%
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107793-72-6 / 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

ioxilan | Oxilan | Ioxitol

Standard CAS: 107793-72-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
107793-72-6
Multi CAS
No
Molecular Formula
C18H24I3N3O8
Molecular Weight
791.100000
Exact Mass
790.869800
SMILES
CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCCO)I
InChI
InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32)
InChIKey
UUMLTINZBQPNGF-UHFFFAOYSA-N
Synonyms
ioxilan Oxilan Ioxitol Ioxilane Ioxilanum

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
7
Molar refractivity
140.56
TPSA
179.66

LogP / Solubility

WLOGP
-0.99
MLOGP
-0.8
XLogP3
-2.4
Consensus LogP
-1.4
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
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)
-8.25

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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