CAS RN: 1012058-78-4
Sorafenib related compound 10
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250416 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1012058-78-4
- Purity/Analytical Methods: >99.0%
1012058-78-4 / 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylic acid
4-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)picolinic acid | Sorafenib Hydroxydemethylamine | Sorafenib metabolite M6
Basic Information
CAS
1012058-78-4
Multi CAS
No
Molecular Formula
C20H13ClF3N3O4
Molecular Weight
451.800000
Exact Mass
451.054668
SMILES
C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)OC3=CC(=NC=C3)C(=O)O
InChI
InChI=1S/C20H13ClF3N3O4/c21-16-6-3-12(9-15(16)20(22,23)24)27-19(30)26-11-1-4-13(5-2-11)31-14-7-8-25-17(10-14)18(28)29/h1-10H,(H,28,29)(H2,26,27,30)
InChIKey
IPCWVRAYBZXUMM-UHFFFAOYSA-N
Synonyms
4-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)picolinic acid
Sorafenib Hydroxydemethylamine
Sorafenib metabolite M6
4-(4-((4-Chloro-3-(trifluoromethyl)phenyl)carbamoylamino)phenoxy)pyridine-2-carboxylic acid
O9ZAV58U4C
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
106.81
TPSA
100.55
LogP / Solubility
WLOGP
5.89
MLOGP
5.21
XLogP3
4.3
Consensus LogP
5.13
Log S (ESOL)
-6.45
Class (ESOL)
Insoluble
Log S (Ali)
-7.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.08
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)
-1.3
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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