CAS RN: 28821-18-3
7-(Ethylamino)-4-methylcoumarin
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTE1129
- Purity/Analytical Methods: >98.0%(GC)(T)
28821-18-3 / 7-(ethylamino)-4-methylchromen-2-one
Basic Information
CAS
28821-18-3
Multi CAS
Yes
Molecular Formula
C12H13NO2
Molecular Weight
203.240000
Exact Mass
203.094629
InChI
InChI=1S/C12H13NO2/c1-3-13-9-4-5-10-8(2)6-12(14)15-11(10)7-9/h4-7,13H,3H2,1-2H3
InChIKey
OTNIKUTWXUODJZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.38
TPSA
42.24
LogP / Solubility
WLOGP
2.53
MLOGP
2.23
XLogP3
2.6
Consensus LogP
2.45
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
