![CAS 39674-97-0 4-HYDROXY-3,3-DIMETHYL-2H-BENZO[G]INDOLE-2,5(3H)-DIONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/39674-97-0.gif)
CAS RN: 39674-97-0
4-HYDROXY-3,3-DIMETHYL-2H-BENZO[G]INDOLE-2,5(3H)-DIONE
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3 package records3 with current stock2 grade groups
- Product code: starshine_CAS39674-97-0
- Purity/Analytical Methods: >99.0%
39674-97-0 / 3,3-dimethyl-1H-benzo[g]indole-2,4,5-trione
Basic Information
CAS
39674-97-0
Multi CAS
No
Molecular Formula
C14H11NO3
Molecular Weight
241.240000
Exact Mass
241.073893
InChI
InChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6H,1-2H3,(H,15,18)
InChIKey
LLPBUXODFQZPFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.21
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.62
TPSA
63.24
LogP / Solubility
WLOGP
1.32
MLOGP
1.17
XLogP3
1
Consensus LogP
1.16
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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