CAS RN: 89199-99-5
Mulberrofuran H
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS89199-99-5
- Purity/Analytical Methods: >99.0%
89199-99-5 / 5-(6-hydroxy-1-benzofuran-2-yl)-2-[(1S,9S)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-11-yl]benzene-1,3-diol
Basic Information
CAS
89199-99-5
Multi CAS
Yes
Molecular Formula
C27H22O6
Molecular Weight
442.500000
Exact Mass
442.141638
InChI
InChI=1S/C27H22O6/c1-27-12-16(20-5-4-19(29)11-25(20)33-27)6-17(13-27)26-21(30)7-15(8-22(26)31)23-9-14-2-3-18(28)10-24(14)32-23/h2-5,7-11,13,16,28-31H,6,12H2,1H3/t16-,27-/m0/s1
InChIKey
ZVTKGVROAGDVCH-OQRWROFFSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
21
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
4
Molar refractivity
123.74
TPSA
103.29
LogP / Solubility
WLOGP
6.03
MLOGP
5.34
XLogP3
4.8
Consensus LogP
5.39
Log S (ESOL)
-6.72
Class (ESOL)
Insoluble
Log S (Ali)
-7.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.78
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7
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- CAS RN: 89205-07-2
- Product Code: SSC-201092
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