Compound information
- Natural Products
- ZC1119818
- Molecular Formula
- C19H28N2O5S
- Molecular Weight
- 396.171892996 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1R)-1-(azepane-1-carbonyl)-3-methylsulfonyl-propyl]carbamate
- InChI
- InChI=1S/C19H28N2O5S/c1-27(24,25)14-11-17(18(22)21-12-7-2-3-8-13-21)20-19(23)26-15-16-9-5-4-6-10-16/h4-6,9-10,17H,2-3,7-8,11-15H2,1H3,(H,20,23)/t17-/m1/s1
- InChI Key
- HJAJMTYOINNYCM-QGZVFWFLSA-N
- SMILES
- CS(=O)(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCCCCC1
- Source
- ZINC000040143022
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 92.78 Å2 | LogP | 1.392 |
| LogS | -3.138 | LogD | 1.701 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.677 | Pgp substrate | 0.928 |
| HIA | 0.97 | F20 % | 0.958 |
| F30 % | 0.005 | Caco-2 | -5.442 |
| MDCK | -5.017 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.758 | PPB | 80.689 |
| VD | 0.398 | Fu | 0.655 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.542 |
| CYP2A6 substrate | 0.426 | CYP2B6 substrate | 0.605 |
| CYP2C19 inhibitor | 0.244 | CYP2C19 substrate | 0.715 |
| CYP2C8 substrate | 0.628 | CYP2C9 inhibitor | 0.134 |
| CYP2C9 substrate | 0.432 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.782 | CYP2E1 substrate | 0.174 |
| CYP3A4 inhibitor | 0.139 | CYP3A4 substrate | 0.956 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.733 | CL | 0.648 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.929 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.143 |
| FDAMDD | 0.609 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.044 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.618 | IGC50 | 2.711 |
| LC50FM | 2.991 | LC50DM | 2.963 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.356 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.004 | NR-Aromatase | 0.037 |
| NR-ER | 0.246 | NR-ER-LBD | 0.381 |
| NR-PPAR-gamma | 0.209 | SR-ARE | 0.615 |
| SR-ATAD5 | 0.251 | SR-HSE | 0.401 |
| SR-MMP | 0.034 | SR-p53 | 0.03 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.