CAS RN: 55804-67-6
Coumarin 334
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS55804-67-6
- Purity/Analytical Methods: >99.0%
55804-67-6 / 5-acetyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
Basic Information
CAS
55804-67-6
Multi CAS
Yes
Molecular Formula
C17H17NO3
Molecular Weight
283.320000
Exact Mass
283.120843
InChI
InChI=1S/C17H17NO3/c1-10(19)14-9-12-8-11-4-2-6-18-7-3-5-13(15(11)18)16(12)21-17(14)20/h8-9H,2-7H2,1H3
InChIKey
JBPCDMSEJVCNGV-UHFFFAOYSA-N
Physical Properties
Physical Description
Powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.41
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
81.34
TPSA
50.52
LogP / Solubility
WLOGP
2.69
MLOGP
2.38
XLogP3
2.7
Consensus LogP
2.59
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-2.54
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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