Compound information
- Natural Products
- ZC1316498
- Molecular Formula
- C13H9NO
- Molecular Weight
- 195.068413908 g/mol
- Structure
-
- IUPAC Name
- 1H-benzo[g]indole-3-carbaldehyde
- InChI
- InChI=1S/C13H9NO/c15-8-10-7-14-13-11-4-2-1-3-9(11)5-6-12(10)13/h1-8,14H
- InChI Key
- NYIGHGXJJVOYCQ-UHFFFAOYSA-N
- SMILES
- O=Cc1c[nH]c2c1ccc1ccccc12
- Source
- ZINC000001504181
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 3 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.86 Å2 | LogP | 3.272 |
| LogS | -4.119 | LogD | 3.098 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.066 |
| HIA | 0.963 | F20 % | 0.988 |
| F30 % | 0.911 | Caco-2 | -4.98 |
| MDCK | -4.859 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.808 | PPB | 85.149 |
| VD | 3.068 | Fu | 1.678 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.8 |
| CYP2A6 substrate | 0.781 | CYP2B6 substrate | 0.752 |
| CYP2C19 inhibitor | 0.79 | CYP2C19 substrate | 0.662 |
| CYP2C8 substrate | 0.713 | CYP2C9 inhibitor | 0.793 |
| CYP2C9 substrate | 0.045 | CYP2D6 inhibitor | 0.406 |
| CYP2D6 substrate | 0.889 | CYP2E1 substrate | 0.88 |
| CYP3A4 inhibitor | 0.506 | CYP3A4 substrate | 0.965 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.455 | CL | 6.376 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.644 | Hepatotoxicity | 0.957 |
| Mutagenicity | 0.05 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.752 | Skin Sensitization | 0.005 |
| Carcinogenicity | 0.976 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.969 | Respiratory Toxicity | 0.961 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.338 | IGC50 | 3.968 |
| LC50FM | 5.007 | LC50DM | 5.505 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.318 | NR-AR-LBD | 0.913 |
| NR-AhR | 0.975 | NR-Aromatase | 0.12 |
| NR-ER | 0.737 | NR-ER-LBD | 0.619 |
| NR-PPAR-gamma | 0.917 | SR-ARE | 0.654 |
| SR-ATAD5 | 0.823 | SR-HSE | 0.914 |
| SR-MMP | 0.931 | SR-p53 | 0.923 |
Similar covalent drugs
No similar covalent drugs found for this compound.