CAS RN: 161006-14-0
10-methyl-9-(phenoxycarbonyl) Acridinium (trifluoromethylsulfonate)
Product Availability
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5 package records1 with current stock1 grade group
- Product code: starshine_CAS161006-14-0
- Purity/Analytical Methods: >99.0%
161006-14-0 / phenyl 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
Basic Information
CAS
161006-14-0
Multi CAS
No
Molecular Formula
C22H16F3NO5S
Molecular Weight
463.400000
Exact Mass
463.070128
SMILES
C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)C(=O)OC4=CC=CC=C4.C(F)(F)(F)S(=O)(=O)[O-]
InChI
InChI=1S/C21H16NO2.CHF3O3S/c1-22-18-13-7-5-11-16(18)20(17-12-6-8-14-19(17)22)21(23)24-15-9-3-2-4-10-15;2-1(3,4)8(5,6)7/h2-14H,1H3;(H,5,6,7)/q+1;/p-1
InChIKey
RPYQDSABWVKCEJ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
20
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
109.78
TPSA
87.38
LogP / Solubility
WLOGP
4.09
MLOGP
3.63
XLogP3
4.09
Consensus LogP
3.94
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.31
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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