Compound information
- Natural Products
- ZC190414
- Molecular Formula
- C11H13NO2
- Molecular Weight
- 191.094628656 g/mol
- Structure
-
- IUPAC Name
- methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
- InChI
- InChI=1S/C11H13NO2/c1-14-11(13)12-7-6-9-4-2-3-5-10(9)8-12/h2-5H,6-8H2,1H3
- InChI Key
- SOCCRIKCAQBSHR-UHFFFAOYSA-N
- SMILES
- COC(=O)N1CCc2ccccc2C1
- Source
- ZINC000006126150
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 29.54 Å2 | LogP | 2.185 |
| LogS | -2.049 | LogD | 2.053 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.049 | Pgp substrate | 0.42 |
| HIA | 0.955 | F20 % | 0.514 |
| F30 % | 0.419 | Caco-2 | -4.417 |
| MDCK | -4.612 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.267 | PPB | 71.161 |
| VD | 2.481 | Fu | 0.731 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.937 | CYP1A2 substrate | 0.621 |
| CYP2A6 substrate | 0.605 | CYP2B6 substrate | 0.553 |
| CYP2C19 inhibitor | 0.936 | CYP2C19 substrate | 0.683 |
| CYP2C8 substrate | 0.64 | CYP2C9 inhibitor | 0.3 |
| CYP2C9 substrate | 0.549 | CYP2D6 inhibitor | 0.116 |
| CYP2D6 substrate | 0.793 | CYP2E1 substrate | 0.443 |
| CYP3A4 inhibitor | 0.023 | CYP3A4 substrate | 0.962 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.707 | CL | 7.022 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.387 | Hepatotoxicity | 0.913 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.09 |
| FDAMDD | 0.312 | Skin Sensitization | 0.713 |
| Carcinogenicity | 0.355 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.055 | Respiratory Toxicity | 0.186 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.43 | IGC50 | 3.02 |
| LC50FM | 3.194 | LC50DM | 4.325 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.369 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.325 | NR-Aromatase | 0.027 |
| NR-ER | 0.293 | NR-ER-LBD | 0.339 |
| NR-PPAR-gamma | 0.133 | SR-ARE | 0.043 |
| SR-ATAD5 | 0.316 | SR-HSE | 0.106 |
| SR-MMP | 0.006 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.