CAS RN: 60197-60-6
LICOFLAVONOL
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS60197-60-6
- Purity/Analytical Methods: >99.0%
60197-60-6 / 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
Basic Information
CAS
60197-60-6
Multi CAS
Yes
Molecular Formula
C20H18O6
Molecular Weight
354.400000
Exact Mass
354.110338
InChI
InChI=1S/C20H18O6/c1-10(2)3-8-13-14(22)9-15-16(17(13)23)18(24)19(25)20(26-15)11-4-6-12(21)7-5-11/h3-7,9,21-23,25H,8H2,1-2H3
InChIKey
TVMHBSODLWMMMV-UHFFFAOYSA-N
Physical Properties
Melting Point
185 - 187 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
4
Molar refractivity
97.71
TPSA
111.13
LogP / Solubility
WLOGP
3.79
MLOGP
3.35
XLogP3
3.8
Consensus LogP
3.65
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
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
Yes
Log Kp (skin permeation)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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