CAS RN: 1187945-05-6
Regorafenib Impurity 6
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251228 | 25mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1187945-05-6
- Purity/Analytical Methods: >99.0%
1187945-05-6 / 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carboxylic acid
Regorafenib Impurity 6 | 4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)-3-fluorophenoxy)picolinic acid | Regorafenib metabolite M6
Basic Information
CAS
1187945-05-6
Multi CAS
No
Molecular Formula
C20H12ClF4N3O4
Molecular Weight
469.800000
Exact Mass
469.045246
SMILES
C1=CC(=C(C=C1NC(=O)NC2=C(C=C(C=C2)OC3=CC(=NC=C3)C(=O)O)F)C(F)(F)F)Cl
InChI
InChI=1S/C20H12ClF4N3O4/c21-14-3-1-10(7-13(14)20(23,24)25)27-19(31)28-16-4-2-11(8-15(16)22)32-12-5-6-26-17(9-12)18(29)30/h1-9H,(H,29,30)(H2,27,28,31)
InChIKey
BZESFMLUNMTDFR-UHFFFAOYSA-N
Synonyms
Regorafenib Impurity 6
4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)-3-fluorophenoxy)picolinic acid
Regorafenib metabolite M6
ZU2HG2Y956
UNII-ZU2HG2Y956
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
106.77
TPSA
100.55
LogP / Solubility
WLOGP
6.03
MLOGP
5.34
XLogP3
4.4
Consensus LogP
5.26
Log S (ESOL)
-6.64
Class (ESOL)
Insoluble
Log S (Ali)
-7.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.32
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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