Compound information
- Natural Products
- ZC749766
- Molecular Formula
- C11H15N3OS
- Molecular Weight
- 237.0935831 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyridyl)-1,4-thiazepane-4-carboxamide
- InChI
- InChI=1S/C11H15N3OS/c15-11(13-10-3-1-4-12-9-10)14-5-2-7-16-8-6-14/h1,3-4,9H,2,5-8H2,(H,13,15)
- InChI Key
- QVKHXNGKKVEOJS-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCCSCC1
- Source
- ZINC000077678409
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 1.444 |
| LogS | -2.285 | LogD | 1.168 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.072 | Pgp substrate | 0.035 |
| HIA | 0.946 | F20 % | 0.991 |
| F30 % | 0.56 | Caco-2 | -4.618 |
| MDCK | -5.233 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.805 | PPB | 53.596 |
| VD | 0.646 | Fu | 0.102 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.68 | CYP1A2 substrate | 0.572 |
| CYP2A6 substrate | 0.826 | CYP2B6 substrate | 0.719 |
| CYP2C19 inhibitor | 0.151 | CYP2C19 substrate | 0.715 |
| CYP2C8 substrate | 0.573 | CYP2C9 inhibitor | 0.097 |
| CYP2C9 substrate | 0.337 | CYP2D6 inhibitor | 0.063 |
| CYP2D6 substrate | 0.895 | CYP2E1 substrate | 0.919 |
| CYP3A4 inhibitor | 0.161 | CYP3A4 substrate | 0.91 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.883 | CL | 10.265 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.262 | Hepatotoxicity | 0.888 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.166 |
| FDAMDD | 0.2 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.701 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.022 | Respiratory Toxicity | 0.294 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.61 | IGC50 | 2.187 |
| LC50FM | 2.675 | LC50DM | 1.229 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.177 | NR-AR-LBD | 0.195 |
| NR-AhR | 0.699 | NR-Aromatase | 0.297 |
| NR-ER | 0.422 | NR-ER-LBD | 0.304 |
| NR-PPAR-gamma | 0.191 | SR-ARE | 0.623 |
| SR-ATAD5 | 0.51 | SR-HSE | 0.172 |
| SR-MMP | 0.054 | SR-p53 | 0.181 |
Similar covalent drugs
No similar covalent drugs found for this compound.