Compound information
- Natural Products
- ZC1126140
- Molecular Formula
- C19H28N2O5S
- Molecular Weight
- 396.171892996 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-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-/m0/s1
- InChI Key
- HJAJMTYOINNYCM-KRWDZBQOSA-N
- SMILES
- CS(=O)(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCCCC1
- Source
- ZINC000040143020
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 | 1.3 |
| LogS | -3.0 | LogD | 1.729 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.664 | Pgp substrate | 0.946 |
| HIA | 0.946 | F20 % | 0.947 |
| F30 % | 0.004 | Caco-2 | -5.128 |
| MDCK | -4.932 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.093 | PPB | 84.456 |
| VD | 0.57 | Fu | 0.835 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.586 |
| CYP2A6 substrate | 0.472 | CYP2B6 substrate | 0.582 |
| CYP2C19 inhibitor | 0.17 | CYP2C19 substrate | 0.816 |
| CYP2C8 substrate | 0.714 | CYP2C9 inhibitor | 0.085 |
| CYP2C9 substrate | 0.158 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.867 | CYP2E1 substrate | 0.196 |
| CYP3A4 inhibitor | 0.068 | CYP3A4 substrate | 0.946 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.681 | CL | 0.441 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.964 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.142 |
| FDAMDD | 0.76 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.099 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.063 | IGC50 | 2.852 |
| LC50FM | 2.835 | LC50DM | 3.667 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.226 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.004 | NR-Aromatase | 0.047 |
| NR-ER | 0.251 | NR-ER-LBD | 0.419 |
| NR-PPAR-gamma | 0.206 | SR-ARE | 0.657 |
| SR-ATAD5 | 0.284 | SR-HSE | 0.565 |
| SR-MMP | 0.038 | SR-p53 | 0.025 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.