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CAS RN: 303997-35-5
R-7050
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS303997-35-5
- Purity/Analytical Methods: >99.0%
303997-35-5 / 8-chloro-4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
Basic Information
CAS
303997-35-5
Multi CAS
No
Molecular Formula
C16H8CLF3N4S
Molecular Weight
380.800000
Exact Mass
380.011030
InChI
InChI=1S/C16H8ClF3N4S/c17-9-6-7-11-12(8-9)24-13(22-23-15(24)16(18,19)20)14(21-11)25-10-4-2-1-3-5-10/h1-8H
InChIKey
SUUMKHOVGVYGOP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
19
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
88.87
TPSA
43.08
LogP / Solubility
WLOGP
5.1
MLOGP
4.51
XLogP3
5.5
Consensus LogP
5.04
Log S (ESOL)
-5.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.61
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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