CAS RN: 87331-48-4
Coumarin 498
Product Availability
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2 package records1 with current stock1 grade group
- Product code: ICTC3044
- Purity/Analytical Methods: >98.0%(HPLC)
87331-48-4 / 5-methylsulfonyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
Basic Information
CAS
87331-48-4
Multi CAS
No
Molecular Formula
C16H17NO4S
Molecular Weight
319.400000
Exact Mass
319.087829
InChI
InChI=1S/C16H17NO4S/c1-22(19,20)13-9-11-8-10-4-2-6-17-7-3-5-12(14(10)17)15(11)21-16(13)18/h8-9H,2-7H2,1H3
InChIKey
DPJWIXMOCGJKDG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
84.45
TPSA
67.59
LogP / Solubility
WLOGP
1.9
MLOGP
1.68
XLogP3
2.3
Consensus LogP
1.96
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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- Product Code: ICTC3046
- Purity/Analytical method: >98.0%(HPLC)
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