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CAS 1431697-81-2 Sorafenib related coMpound 8 molecular structure lightbox
CAS RN: 1431697-81-2

Sorafenib related coMpound 8

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Batchno.20260404 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1431697-81-2
  • Purity/Analytical Methods: >99.0%
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1431697-81-2 / 4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

Standard CAS: 1431697-81-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1431697-81-2
Multi CAS
No
Molecular Formula
C21H16ClF3N4O3
Molecular Weight
464.800000
Exact Mass
464.086303
SMILES
CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC=CC(=C3Cl)C(F)(F)F
InChI
InChI=1S/C21H16ClF3N4O3/c1-26-19(30)17-11-14(9-10-27-17)32-13-7-5-12(6-8-13)28-20(31)29-16-4-2-3-15(18(16)22)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
InChIKey
JWAKXXCHFJSKRN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
113.24
TPSA
92.35

LogP / Solubility

WLOGP
5.55
MLOGP
4.92
XLogP3
4.1
Consensus LogP
4.86
Log S (ESOL)
-6.3
Class (ESOL)
Insoluble
Log S (Ali)
-7.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.62

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H360FD (100%): May damage fertility; May damage the unborn child [Danger Reproductive toxicity] H362 (100%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation] H372 (100%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P260, P263, P264, P270, P273, P280, P318, P319, P391, P405, and P501

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