CAS RN: 63368-54-7
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- Product code: starshine_CAS63368-54-7
- Purity/Analytical Methods: >99.0%
63368-54-7 / N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetamide
Basic Information
CAS
63368-54-7
Multi CAS
Yes
Molecular Formula
C22H14InO6
Molecular Weight
515.300000
Exact Mass
514.986580
InChI
InChI=1S/C22H14INO6/c23-10-20(27)24-11-1-4-15-14(7-11)21(28)30-22(15)16-5-2-12(25)8-18(16)29-19-9-13(26)3-6-17(19)22/h1-9,25-26H,10H2,(H,24,27)
InChIKey
UATCLPJEZJKNHE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
115.54
TPSA
105.09
LogP / Solubility
WLOGP
4.04
MLOGP
3.59
XLogP3
3.3
Consensus LogP
3.64
Log S (ESOL)
-5.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.6
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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