CAS RN: 2248462-00-0
INDEX NAME NOT YET ASSIGNED
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS2248462-00-0
- Purity/Analytical Methods: >99.0%
2248462-00-0 / 4-[1,2,2-tris(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-diol
Basic Information
CAS
2248462-00-0
Multi CAS
No
Molecular Formula
C26H20O8
Molecular Weight
460.400000
Exact Mass
460.115818
SMILES
C1=CC(=C(C=C1C(=C(C2=CC(=C(C=C2)O)O)C3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)O)O)O)O
InChI
InChI=1S/C26H20O8/c27-17-5-1-13(9-21(17)31)25(14-2-6-18(28)22(32)10-14)26(15-3-7-19(29)23(33)11-15)16-4-8-20(30)24(34)12-16/h1-12,27-34H
InChIKey
RFMOFACAYXGGLB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
24
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
8
Molar refractivity
124.1
TPSA
161.84
LogP / Solubility
WLOGP
4.34
MLOGP
3.85
XLogP3
5.1
Consensus LogP
4.43
Log S (ESOL)
-5.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.73
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)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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