CAS RN: 476-34-6
isoindigotin
Product Availability
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6 package records6 with current stock2 grade groups
- Product code: starshine_CAS476-34-6
- Purity/Analytical Methods: >99.0%
476-34-6 / 3-(2-hydroxy-1H-indol-3-yl)indol-2-one
Basic Information
CAS
476-34-6
Multi CAS
Yes
Molecular Formula
C16H10N2O2
Molecular Weight
262.260000
Exact Mass
262.074228
InChI
InChI=1S/C16H10N2O2/c19-15-13(9-5-1-3-7-11(9)17-15)14-10-6-2-4-8-12(10)18-16(14)20/h1-8,17,19H
InChIKey
VBMISAYWIMDRCV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
74.7
TPSA
65.45
LogP / Solubility
WLOGP
1.23
MLOGP
1.09
XLogP3
2.6
Consensus LogP
1.64
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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![CAS 477-33-8 3-Methyl-2-butenoic acid (9R,10R)-10-acetoxy-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b’]dipyran-9-yl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/477-33-8.gif)
