Compound information
- Natural Products
- ZC185725
- Molecular Formula
- C10H12N2O
- Molecular Weight
- 176.094963004 g/mol
- Structure
-
- IUPAC Name
- 3,4-dihydro-1H-isoquinoline-2-carboxamide
- InChI
- InChI=1S/C10H12N2O/c11-10(13)12-6-5-8-3-1-2-4-9(8)7-12/h1-4H,5-7H2,(H2,11,13)
- InChI Key
- NCOFBBARJYKKNL-UHFFFAOYSA-N
- SMILES
- NC(=O)N1CCc2ccccc2C1
- Source
- ZINC000022219232
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.33 Å2 | LogP | 1.089 |
| LogS | -1.286 | LogD | 0.995 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.975 |
| HIA | 0.963 | F20 % | 0.98 |
| F30 % | 0.169 | Caco-2 | -4.539 |
| MDCK | -4.814 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.986 | PPB | 66.726 |
| VD | 2.437 | Fu | 0.296 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.094 | CYP1A2 substrate | 0.661 |
| CYP2A6 substrate | 0.656 | CYP2B6 substrate | 0.573 |
| CYP2C19 inhibitor | 0.25 | CYP2C19 substrate | 0.639 |
| CYP2C8 substrate | 0.653 | CYP2C9 inhibitor | 0.01 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.806 | CYP2E1 substrate | 0.939 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.917 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.149 | CL | 7.805 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.351 | Hepatotoxicity | 0.789 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.075 |
| FDAMDD | 0.127 | Skin Sensitization | 0.738 |
| Carcinogenicity | 0.543 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.028 | Respiratory Toxicity | 0.189 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.096 | IGC50 | 2.802 |
| LC50FM | 2.142 | LC50DM | 2.572 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.263 | NR-AR-LBD | 0.191 |
| NR-AhR | 0.34 | NR-Aromatase | 0.024 |
| NR-ER | 0.281 | NR-ER-LBD | 0.309 |
| NR-PPAR-gamma | 0.144 | SR-ARE | 0.057 |
| SR-ATAD5 | 0.313 | SR-HSE | 0.127 |
| SR-MMP | 0.008 | SR-p53 | 0.021 |
Similar covalent drugs
No similar covalent drugs found for this compound.