Compound information
- Natural Products
- ZC766296
- Molecular Formula
- C10H10N2O3S
- Molecular Weight
- 238.04121318 g/mol
- Structure
-
- IUPAC Name
- methyl N-(6-methoxy-1,3-benzothiazol-2-yl)carbamate
- InChI
- InChI=1S/C10H10N2O3S/c1-14-6-3-4-7-8(5-6)16-9(11-7)12-10(13)15-2/h3-5H,1-2H3,(H,11,12,13)
- InChI Key
- QHLUKNWQUBKLDF-UHFFFAOYSA-N
- SMILES
- COC(=O)Nc1nc2ccc(OC)cc2s1
- Source
- ZINC000001054141
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 60.45 Å2 | LogP | 2.502 |
| LogS | -3.883 | LogD | 2.894 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.164 | Pgp substrate | 0.026 |
| HIA | 0.931 | F20 % | 0.992 |
| F30 % | 0.216 | Caco-2 | -4.493 |
| MDCK | -4.544 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.282 | PPB | 97.783 |
| VD | 0.74 | Fu | 1.331 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.802 |
| CYP2A6 substrate | 0.79 | CYP2B6 substrate | 0.755 |
| CYP2C19 inhibitor | 0.604 | CYP2C19 substrate | 0.852 |
| CYP2C8 substrate | 0.555 | CYP2C9 inhibitor | 0.328 |
| CYP2C9 substrate | 0.855 | CYP2D6 inhibitor | 0.099 |
| CYP2D6 substrate | 0.795 | CYP2E1 substrate | 0.931 |
| CYP3A4 inhibitor | 0.081 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.563 | CL | 9.047 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.068 | Hepatotoxicity | 0.191 |
| Mutagenicity | 0.085 | Rat Oral Acute Toxicity | 0.112 |
| FDAMDD | 0.104 | Skin Sensitization | 0.182 |
| Carcinogenicity | 0.417 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.369 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.573 | IGC50 | 3.259 |
| LC50FM | 4.817 | LC50DM | 6.703 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.732 | NR-AR-LBD | 0.479 |
| NR-AhR | 0.993 | NR-Aromatase | 0.064 |
| NR-ER | 0.823 | NR-ER-LBD | 0.426 |
| NR-PPAR-gamma | 0.744 | SR-ARE | 0.836 |
| SR-ATAD5 | 0.88 | SR-HSE | 0.734 |
| SR-MMP | 0.952 | SR-p53 | 0.862 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.