CAS RN: 212118-77-9
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- Product code: starshine_CAS212118-77-9
- Purity/Analytical Methods: >99.0%
212118-77-9 / 4',5'-bis(1,3,2-dithiarsolan-2-yl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
Basic Information
CAS
212118-77-9
Multi CAS
No
Molecular Formula
C24H18As2O5S4
Molecular Weight
664.500000
Exact Mass
663.846900
SMILES
C1CS[As](S1)C2=C(C=CC3=C2OC4=C(C35C6=CC=CC=C6C(=O)O5)C=CC(=C4[As]7SCCS7)O)O
InChI
InChI=1S/C24H18As2O5S4/c27-17-7-5-15-21(19(17)25-32-9-10-33-25)30-22-16(6-8-18(28)20(22)26-34-11-12-35-26)24(15)14-4-2-1-3-13(14)23(29)31-24/h1-8,27-28H,9-12H2
InChIKey
AJNUQUGWNQHQDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.21
Rotatable bonds
2
H-bond acceptors
9
H-bond donors
2
Molar refractivity
148.64
TPSA
75.99
LogP / Solubility
WLOGP
4.02
MLOGP
3.59
XLogP3
4.02
Consensus LogP
3.88
Log S (ESOL)
-6.74
Class (ESOL)
Insoluble
Log S (Ali)
-7.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.55
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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