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CAS 2126178-55-8 Regorafenib-13C-d3 molecular structure lightbox
CAS RN: 2126178-55-8

Regorafenib-13C-d3

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250309 500μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2126178-55-8
  • Purity/Analytical Methods: >99.0%
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2126178-55-8 / 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuterio(113C)methyl)pyridine-2-carboxamide

Standard CAS: 2126178-55-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2126178-55-8
Multi CAS
No
Molecular Formula
C21H15ClF4N4O3
Molecular Weight
486.800000
Exact Mass
486.099066
SMILES
[2H][13C]([2H])([2H])NC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F
InChI
InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)/i1+1D3
InChIKey
FNHKPVJBJVTLMP-KQORAOOSSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
113.2
TPSA
92.35

LogP / Solubility

WLOGP
5.69
MLOGP
5.04
XLogP3
4.2
Consensus LogP
4.98
Log S (ESOL)
-6.49
Class (ESOL)
Insoluble
Log S (Ali)
-7.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.63

Drug-likeness / Medicinal Chemistry

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

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