Compound information
- Natural Products
- ZC2770624
- Molecular Formula
- C18H21NO2
- Molecular Weight
- 283.157228912 g/mol
- Structure
-
- IUPAC Name
- (4-tert-butylphenyl) N-methyl-N-phenyl-carbamate
- InChI
- InChI=1S/C18H21NO2/c1-18(2,3)14-10-12-16(13-11-14)21-17(20)19(4)15-8-6-5-7-9-15/h5-13H,1-4H3
- InChI Key
- OICHJZBXSCSCLW-UHFFFAOYSA-N
- SMILES
- CN(C(=O)Oc1ccc(C(C)(C)C)cc1)c1ccccc1
- Source
- ZINC000000616241
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 29.54 Å2 | LogP | 4.779 |
| LogS | -4.936 | LogD | 3.935 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.935 | Pgp substrate | 0.983 |
| HIA | 0.963 | F20 % | 0.956 |
| F30 % | 0.935 | Caco-2 | -4.516 |
| MDCK | -4.582 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.077 | PPB | 88.789 |
| VD | 2.892 | Fu | 1.451 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.826 | CYP1A2 substrate | 0.553 |
| CYP2A6 substrate | 0.794 | CYP2B6 substrate | 0.803 |
| CYP2C19 inhibitor | 0.914 | CYP2C19 substrate | 0.875 |
| CYP2C8 substrate | 0.724 | CYP2C9 inhibitor | 0.836 |
| CYP2C9 substrate | 0.978 | CYP2D6 inhibitor | 0.201 |
| CYP2D6 substrate | 0.531 | CYP2E1 substrate | 0.708 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.705 | CL | 8.312 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.791 | Hepatotoxicity | 0.842 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.751 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.367 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.7 | Respiratory Toxicity | 0.584 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.717 | IGC50 | 4.956 |
| LC50FM | 5.885 | LC50DM | 5.512 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.419 | NR-AR-LBD | 0.236 |
| NR-AhR | 0.056 | NR-Aromatase | 0.141 |
| NR-ER | 0.781 | NR-ER-LBD | 0.662 |
| NR-PPAR-gamma | 0.586 | SR-ARE | 0.451 |
| SR-ATAD5 | 0.378 | SR-HSE | 0.194 |
| SR-MMP | 0.791 | SR-p53 | 0.509 |
Similar covalent drugs
No similar covalent drugs found for this compound.