![CAS 176978-81-7 1,1,2-Trimethyl-1H-benzo[e]indole-6,8-disulfonic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/176978-81-7.gif)
CAS RN: 176978-81-7
1,1,2-Trimethyl-1H-benzo[e]indole-6,8-disulfonic acid
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251013 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS176978-81-7
- Purity/Analytical Methods: >99.0%
176978-81-7 / 1,1,2-trimethylbenzo[e]indole-6,8-disulfonic acid
Basic Information
CAS
176978-81-7
Multi CAS
No
Molecular Formula
C15H15NO6S2
Molecular Weight
369.400000
Exact Mass
369.034080
SMILES
CC1=NC2=C(C1(C)C)C3=C(C=C2)C(=CC(=C3)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C15H15NO6S2/c1-8-15(2,3)14-11-6-9(23(17,18)19)7-13(24(20,21)22)10(11)4-5-12(14)16-8/h4-7H,1-3H3,(H,17,18,19)(H,20,21,22)
InChIKey
FNEUQIFLYGCFMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
89.37
TPSA
121.1
LogP / Solubility
WLOGP
2.72
MLOGP
2.41
XLogP3
1
Consensus LogP
2.04
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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