CAS RN: 61153-77-3
4H-1-Benzopyran-4-one,7-hydroxy-2-(4- hydroxyphenyl)-6-(3-methyl-2-butenyl)-
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- Product code: starshine_CAS61153-77-3
- Purity/Analytical Methods: >99.0%
61153-77-3 / 7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
Basic Information
CAS
61153-77-3
Multi CAS
No
Molecular Formula
C20H18O4
Molecular Weight
322.400000
Exact Mass
322.120509
InChI
InChI=1S/C20H18O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-11,21-22H,4H2,1-2H3
InChIKey
HJGURBGBPIKRER-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
94.38
TPSA
70.67
LogP / Solubility
WLOGP
4.38
MLOGP
3.87
XLogP3
5.2
Consensus LogP
4.48
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.75
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.58
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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