Compound information
- Natural Products
- ZC284189
- Molecular Formula
- C12H16N2O
- Molecular Weight
- 204.126263132 g/mol
- Structure
-
- IUPAC Name
- N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
- InChI
- InChI=1S/C12H16N2O/c1-2-13-12(15)14-8-7-10-5-3-4-6-11(10)9-14/h3-6H,2,7-9H2,1H3,(H,13,15)
- InChI Key
- AWZNTVDWXYUVRE-UHFFFAOYSA-N
- SMILES
- CCNC(=O)N1CCc2ccccc2C1
- Source
- ZINC000016681692
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 1.579 |
| LogS | -1.632 | LogD | 1.631 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.047 | Pgp substrate | 0.971 |
| HIA | 0.964 | F20 % | 0.99 |
| F30 % | 0.764 | Caco-2 | -4.459 |
| MDCK | -4.955 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.856 | PPB | 72.918 |
| VD | 1.282 | Fu | 0.349 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.945 | CYP1A2 substrate | 0.756 |
| CYP2A6 substrate | 0.579 | CYP2B6 substrate | 0.59 |
| CYP2C19 inhibitor | 0.682 | CYP2C19 substrate | 0.699 |
| CYP2C8 substrate | 0.672 | CYP2C9 inhibitor | 0.101 |
| CYP2C9 substrate | 0.982 | CYP2D6 inhibitor | 0.087 |
| CYP2D6 substrate | 0.905 | CYP2E1 substrate | 0.647 |
| CYP3A4 inhibitor | 0.035 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.729 | CL | 7.468 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.181 | Hepatotoxicity | 0.321 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.06 |
| FDAMDD | 0.155 | Skin Sensitization | 0.86 |
| Carcinogenicity | 0.503 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.11 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.048 | IGC50 | 2.649 |
| LC50FM | 2.743 | LC50DM | 2.308 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.135 | NR-AR-LBD | 0.197 |
| NR-AhR | 0.09 | NR-Aromatase | 0.027 |
| NR-ER | 0.287 | NR-ER-LBD | 0.26 |
| NR-PPAR-gamma | 0.168 | SR-ARE | 0.052 |
| SR-ATAD5 | 0.32 | SR-HSE | 0.083 |
| SR-MMP | 0.012 | SR-p53 | 0.014 |
Similar covalent drugs
No similar covalent drugs found for this compound.