Compound information
- Natural Products
- ZC3648941
- Molecular Formula
- C22H21N3O5S
- Molecular Weight
- 439.120191772 g/mol
- Structure
-
- IUPAC Name
- tert-butyl N-[3-[[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]carbamoyl]phenyl]carbamate
- InChI
- InChI=1S/C22H21N3O5S/c1-22(2,3)30-21(27)23-15-6-4-5-14(9-15)19(26)25-20-24-16(11-31-20)13-7-8-17-18(10-13)29-12-28-17/h4-11H,12H2,1-3H3,(H,23,27)(H,24,25,26)
- InChI Key
- BIAWLABCEXKRKU-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)c1
- Source
- ZINC000029278732
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 98.78 Å2 | LogP | 4.663 |
| LogS | -5.532 | LogD | 4.244 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.512 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.979 |
| F30 % | 0.327 | Caco-2 | -4.642 |
| MDCK | -4.87 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 98.284 |
| VD | 1.39 | Fu | 1.937 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.974 | CYP1A2 substrate | 0.677 |
| CYP2A6 substrate | 0.292 | CYP2B6 substrate | 0.771 |
| CYP2C19 inhibitor | 0.911 | CYP2C19 substrate | 0.943 |
| CYP2C8 substrate | 0.697 | CYP2C9 inhibitor | 0.802 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.761 |
| CYP2D6 substrate | 0.91 | CYP2E1 substrate | 0.576 |
| CYP3A4 inhibitor | 0.969 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.431 | CL | 12.392 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.053 | Hepatotoxicity | 0.852 |
| Mutagenicity | 0.741 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.206 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.421 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.877 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.682 | IGC50 | 4.214 |
| LC50FM | 5.417 | LC50DM | 6.75 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.834 | NR-AR-LBD | 0.406 |
| NR-AhR | 0.99 | NR-Aromatase | 0.535 |
| NR-ER | 0.91 | NR-ER-LBD | 0.815 |
| NR-PPAR-gamma | 0.927 | SR-ARE | 0.917 |
| SR-ATAD5 | 0.884 | SR-HSE | 0.861 |
| SR-MMP | 0.937 | SR-p53 | 0.915 |
Similar covalent drugs
No similar covalent drugs found for this compound.