CAS RN: 477565-36-9
Musellarin A
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS477565-36-9
- Purity/Analytical Methods: >99.0%
477565-36-9 / (3R,4aS,10bR)-3-(4-hydroxyphenyl)-9-methoxy-4a,5,6,10b-tetrahydro-3H-benzo[f]chromen-8-ol
Basic Information
CAS
477565-36-9
Multi CAS
Yes
Molecular Formula
C20H20O4
Molecular Weight
324.400000
Exact Mass
324.136159
InChI
InChI=1S/C20H20O4/c1-23-20-11-16-13(10-17(20)22)4-8-19-15(16)7-9-18(24-19)12-2-5-14(21)6-3-12/h2-3,5-7,9-11,15,18-19,21-22H,4,8H2,1H3/t15-,18-,19+/m1/s1
InChIKey
YGXXFSKCHMIRPK-LZQZEXGQSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
90.58
TPSA
58.92
LogP / Solubility
WLOGP
3.83
MLOGP
3.39
XLogP3
3.6
Consensus LogP
3.61
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
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)
-1.98
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
4.5
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