CAS RN: 131559-54-1
TriuMbelletin
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS131559-54-1
- Purity/Analytical Methods: >99.0%
131559-54-1 / 7-hydroxy-8-(7-hydroxy-2-oxochromen-8-yl)-3-(2-oxochromen-7-yl)oxychromen-2-one
Basic Information
CAS
131559-54-1
Multi CAS
No
Molecular Formula
C27H14O9
Molecular Weight
482.400000
Exact Mass
482.063782
SMILES
C1=CC(=CC2=C1C=CC(=O)O2)OC3=CC4=C(C(=C(C=C4)O)C5=C(C=CC6=C5OC(=O)C=C6)O)OC3=O
InChI
InChI=1S/C27H14O9/c28-17-7-2-14-5-10-22(31)35-25(14)23(17)24-18(29)8-3-15-11-20(27(32)36-26(15)24)33-16-6-1-13-4-9-21(30)34-19(13)12-16/h1-12,28-29H
InChIKey
GDHDMCIEKMVPIP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
30
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
2
Molar refractivity
129.85
TPSA
140.32
LogP / Solubility
WLOGP
4.88
MLOGP
4.33
XLogP3
4.5
Consensus LogP
4.57
Log S (ESOL)
-6.32
Class (ESOL)
Insoluble
Log S (Ali)
-7.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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