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CAS 1343498-72-5 N-Desmethyl Regorafenib molecular structure lightbox
CAS RN: 1343498-72-5

N-Desmethyl Regorafenib

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251225 5mg / 25mg / 50mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1343498-72-5
  • Purity/Analytical Methods: >99.0%
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1343498-72-5 / 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carboxamide

Standard CAS: 1343498-72-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1343498-72-5
Multi CAS
No
Molecular Formula
C20H13ClF4N4O3
Molecular Weight
468.800000
Exact Mass
468.061231
SMILES
C1=CC(=C(C=C1NC(=O)NC2=C(C=C(C=C2)OC3=CC(=NC=C3)C(=O)N)F)C(F)(F)F)Cl
InChI
InChI=1S/C20H13ClF4N4O3/c21-14-3-1-10(7-13(14)20(23,24)25)28-19(31)29-16-4-2-11(8-15(16)22)32-12-5-6-27-17(9-12)18(26)30/h1-9H,(H2,26,30)(H2,28,29,31)
InChIKey
UJAPQTJRMGFPQS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
108.32
TPSA
106.34

LogP / Solubility

WLOGP
5.43
MLOGP
4.81
XLogP3
3.8
Consensus LogP
4.68
Log S (ESOL)
-6.25
Class (ESOL)
Insoluble
Log S (Ali)
-7.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.81
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.73

Drug-likeness / Medicinal Chemistry

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

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