Compound information
- Natural Products
- ZC1225482
- Molecular Formula
- C15H21N3O3S
- Molecular Weight
- 323.130362532 g/mol
- Structure
-
- IUPAC Name
- methyl 4-[(2-methylsulfanylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate
- InChI
- InChI=1S/C15H21N3O3S/c1-21-15(20)18-9-5-8-17(10-11-18)14(19)16-12-6-3-4-7-13(12)22-2/h3-4,6-7H,5,8-11H2,1-2H3,(H,16,19)
- InChI Key
- YGXPOTBJVUNCGT-UHFFFAOYSA-N
- SMILES
- COC(=O)N1CCCN(C(=O)Nc2ccccc2SC)CC1
- Source
- ZINC000069814360
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.88 Å2 | LogP | 2.209 |
| LogS | -3.654 | LogD | 2.497 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.195 | Pgp substrate | 0.979 |
| HIA | 0.806 | F20 % | 0.87 |
| F30 % | 0.568 | Caco-2 | -4.756 |
| MDCK | -5.092 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.256 | PPB | 94.234 |
| VD | 0.838 | Fu | 1.098 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.79 | CYP1A2 substrate | 0.611 |
| CYP2A6 substrate | 0.6 | CYP2B6 substrate | 0.577 |
| CYP2C19 inhibitor | 0.513 | CYP2C19 substrate | 0.758 |
| CYP2C8 substrate | 0.704 | CYP2C9 inhibitor | 0.228 |
| CYP2C9 substrate | 0.97 | CYP2D6 inhibitor | 0.08 |
| CYP2D6 substrate | 0.874 | CYP2E1 substrate | 0.63 |
| CYP3A4 inhibitor | 0.099 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.857 | CL | 5.043 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.845 | Hepatotoxicity | 0.959 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.739 |
| FDAMDD | 0.219 | Skin Sensitization | 0.208 |
| Carcinogenicity | 0.473 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.107 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.015 | IGC50 | 2.686 |
| LC50FM | 3.131 | LC50DM | -0.454 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.457 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.709 | NR-Aromatase | 0.023 |
| NR-ER | 0.362 | NR-ER-LBD | 0.339 |
| NR-PPAR-gamma | 0.169 | SR-ARE | 0.582 |
| SR-ATAD5 | 0.382 | SR-HSE | 0.134 |
| SR-MMP | 0.008 | SR-p53 | 0.113 |
Similar covalent drugs
No similar covalent drugs found for this compound.