CAS RN: 56252-05-2
2-O-Methylanigorufone
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS56252-05-2
- Purity/Analytical Methods: >99.0%
56252-05-2 / 2-methoxy-9-phenylphenalen-1-one
Basic Information
CAS
56252-05-2
Multi CAS
No
Molecular Formula
C20H14O2
Molecular Weight
286.300000
Exact Mass
286.099380
InChI
InChI=1S/C20H14O2/c1-22-17-12-15-9-5-8-14-10-11-16(13-6-3-2-4-7-13)19(18(14)15)20(17)21/h2-12H,1H3
InChIKey
NXRGWQRQXPUQSX-UHFFFAOYSA-N
Physical Properties
Melting Point
107 - 109 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.05
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
88.7
TPSA
26.3
LogP / Solubility
WLOGP
4.69
MLOGP
4.14
XLogP3
5
Consensus LogP
4.61
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.65
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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