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CAS 391209-55-5 3,4-Difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)benzamide molecular structure lightbox
CAS RN: 391209-55-5

3,4-Difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)benzamide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251017 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS391209-55-5
  • Purity/Analytical Methods: >99.0%
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391209-55-5 / 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide

Standard CAS: 391209-55-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
391209-55-5
Multi CAS
No
Molecular Formula
C15F3H12In2O3
Molecular Weight
452.170000
Exact Mass
451.984470
InChI
InChI=1S/C15H12F3IN2O3/c16-10-3-2-9(15(23)21-24-6-5-22)14(13(10)18)20-12-4-1-8(19)7-11(12)17/h1-4,7,20,22H,5-6H2,(H,21,23)
InChIKey
GQAZGSHVSAGDOJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
89.26
TPSA
70.59

LogP / Solubility

WLOGP
3.11
MLOGP
2.76
XLogP3
3.6
Consensus LogP
3.16
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.9
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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