CAS RN: 41175-45-5
Coumarin 478
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTC3043
- Purity/Analytical Methods: >98.0%(HPLC)
41175-45-5 / 3-oxa-16-azapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(20),2(10),5(9),11-tetraen-4-one
Basic Information
CAS
41175-45-5
Multi CAS
No
Molecular Formula
C18H19NO2
Molecular Weight
281.300000
Exact Mass
281.141579
InChI
InChI=1S/C18H19NO2/c20-18-13-6-1-5-12(13)15-10-11-4-2-8-19-9-3-7-14(16(11)19)17(15)21-18/h10H,1-9H2
InChIKey
LLSRPENMALNOFW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.5
H-bond acceptors
3
Molar refractivity
83.36
TPSA
33.45
LogP / Solubility
WLOGP
2.98
MLOGP
2.63
XLogP3
3.2
Consensus LogP
2.94
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32
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
3.5
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