CAS RN: 634913-39-6
“AER-271(AER271)”
Product Availability
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9 package records5 with current stock2 grade groups
- Product code: starshine_CAS634913-39-6
- Purity/Analytical Methods: >99.0%
634913-39-6 / [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] dihydrogen phosphate
Basic Information
CAS
634913-39-6
Multi CAS
No
Molecular Formula
C15H9CLF6NO5P
Molecular Weight
463.650000
Exact Mass
462.981106
InChI
InChI=1S/C15H9ClF6NO5P/c16-9-1-2-12(28-29(25,26)27)11(6-9)13(24)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6H,(H,23,24)(H2,25,26,27)
InChIKey
WSHXPHFIHYXZKC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
88.52
TPSA
95.86
LogP / Solubility
WLOGP
5.1
MLOGP
4.52
XLogP3
3.5
Consensus LogP
4.37
Log S (ESOL)
-5.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.39
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)
-1.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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