CAS RN: 74805-89-3
Methylophiopogonone B
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock2 grade groups
- Product code: starshine_CAS74805-89-3
- Purity/Analytical Methods: >99.0%
74805-89-3 / 5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylchromen-4-one
Basic Information
CAS
74805-89-3
Multi CAS
No
Molecular Formula
C19H18O5
Molecular Weight
326.300000
Exact Mass
326.115424
InChI
InChI=1S/C19H18O5/c1-10-16(20)11(2)19-15(17(10)21)18(22)13(9-24-19)8-12-4-6-14(23-3)7-5-12/h4-7,9,20-21H,8H2,1-3H3
InChIKey
BUTFXZVBLOLETI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
91.09
TPSA
79.9
LogP / Solubility
WLOGP
3.42
MLOGP
3.03
XLogP3
4
Consensus LogP
3.48
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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