Compound information
- Natural Products
- ZC3066977
- Molecular Formula
- C21H15NO3S
- Molecular Weight
- 361.07726434 g/mol
- Structure
-
- IUPAC Name
- benzyl N-(9-oxothioxanthen-2-yl)carbamate
- InChI
- InChI=1S/C21H15NO3S/c23-20-16-8-4-5-9-18(16)26-19-11-10-15(12-17(19)20)22-21(24)25-13-14-6-2-1-3-7-14/h1-12H,13H2,(H,22,24)
- InChI Key
- CNPDEVATIYMSCC-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc2sc3ccccc3c(=O)c2c1)OCc1ccccc1
- Source
- ZINC000004783702
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.4 Å2 | LogP | 4.592 |
| LogS | -6.659 | LogD | 3.378 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.982 | Pgp substrate | 0.015 |
| HIA | 0.966 | F20 % | 0.914 |
| F30 % | 0.359 | Caco-2 | -4.567 |
| MDCK | -4.779 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.036 | PPB | 98.353 |
| VD | 0.397 | Fu | 1.925 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.97 | CYP1A2 substrate | 0.893 |
| CYP2A6 substrate | 0.779 | CYP2B6 substrate | 0.765 |
| CYP2C19 inhibitor | 0.878 | CYP2C19 substrate | 0.878 |
| CYP2C8 substrate | 0.893 | CYP2C9 inhibitor | 0.676 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.787 |
| CYP2D6 substrate | 0.914 | CYP2E1 substrate | 0.828 |
| CYP3A4 inhibitor | 0.224 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.312 | CL | 1.325 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.058 | Hepatotoxicity | 0.951 |
| Mutagenicity | 0.783 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.294 | Skin Sensitization | 0.966 |
| Carcinogenicity | 0.942 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.451 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.422 | IGC50 | 4.613 |
| LC50FM | 5.429 | LC50DM | 6.128 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.786 | NR-AR-LBD | 0.76 |
| NR-AhR | 0.994 | NR-Aromatase | 0.615 |
| NR-ER | 0.929 | NR-ER-LBD | 0.769 |
| NR-PPAR-gamma | 0.921 | SR-ARE | 0.904 |
| SR-ATAD5 | 0.915 | SR-HSE | 0.894 |
| SR-MMP | 0.953 | SR-p53 | 0.924 |
Similar covalent drugs
No similar covalent drugs found for this compound.