Compound information
- Natural Products
- ZC3090231
- Molecular Formula
- C22H20N2O4
- Molecular Weight
- 376.14230712 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[4-(benzyloxycarbonylamino)phenyl]carbamate
- InChI
- InChI=1S/C22H20N2O4/c25-21(27-15-17-7-3-1-4-8-17)23-19-11-13-20(14-12-19)24-22(26)28-16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,23,25)(H,24,26)
- InChI Key
- SNFCBVWYMIBEOQ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(NC(=O)OCc2ccccc2)cc1)OCc1ccccc1
- Source
- ZINC000001651980
Warheads
- Carbamate
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 76.66 Å2 | LogP | 4.422 |
| LogS | -6.121 | LogD | 3.336 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.96 | Pgp substrate | 0.336 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.142 | Caco-2 | -4.557 |
| MDCK | -4.756 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.037 | PPB | 97.333 |
| VD | 0.397 | Fu | 2.211 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.784 | CYP1A2 substrate | 0.721 |
| CYP2A6 substrate | 0.54 | CYP2B6 substrate | 0.613 |
| CYP2C19 inhibitor | 0.987 | CYP2C19 substrate | 0.835 |
| CYP2C8 substrate | 0.92 | CYP2C9 inhibitor | 0.821 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.871 |
| CYP2D6 substrate | 0.954 | CYP2E1 substrate | 0.494 |
| CYP3A4 inhibitor | 0.136 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.545 | CL | 9.161 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.641 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.994 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.477 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.592 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.174 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.254 | IGC50 | 5.037 |
| LC50FM | 5.418 | LC50DM | 6.607 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.317 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.971 | NR-Aromatase | 0.082 |
| NR-ER | 0.94 | NR-ER-LBD | 0.538 |
| NR-PPAR-gamma | 0.672 | SR-ARE | 0.902 |
| SR-ATAD5 | 0.805 | SR-HSE | 0.564 |
| SR-MMP | 0.952 | SR-p53 | 0.809 |
Similar covalent drugs
No similar covalent drugs found for this compound.