Compound information
- Natural Products
- ZC1892951
- Molecular Formula
- C16H16ClN3O3
- Molecular Weight
- 333.088019052 g/mol
- Structure
-
- IUPAC Name
- N-(5-chloro-2-methoxy-phenyl)-3-(3-pyridyloxy)azetidine-1-carboxamide
- InChI
- InChI=1S/C16H16ClN3O3/c1-22-15-5-4-11(17)7-14(15)19-16(21)20-9-13(10-20)23-12-3-2-6-18-8-12/h2-8,13H,9-10H2,1H3,(H,19,21)
- InChI Key
- OWFBACYJVMBEAI-UHFFFAOYSA-N
- SMILES
- COc1ccc(Cl)cc1NC(=O)N1CC(Oc2cccnc2)C1
- Source
- ZINC000238879359
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 63.69 Å2 | LogP | 2.999 |
| LogS | -3.736 | LogD | 2.986 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.117 | Pgp substrate | 0.037 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.025 | Caco-2 | -4.534 |
| MDCK | -4.864 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.944 | PPB | 84.465 |
| VD | 0.763 | Fu | 1.813 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.986 | CYP1A2 substrate | 0.781 |
| CYP2A6 substrate | 0.639 | CYP2B6 substrate | 0.747 |
| CYP2C19 inhibitor | 0.951 | CYP2C19 substrate | 0.872 |
| CYP2C8 substrate | 0.859 | CYP2C9 inhibitor | 0.745 |
| CYP2C9 substrate | 0.881 | CYP2D6 inhibitor | 0.144 |
| CYP2D6 substrate | 0.953 | CYP2E1 substrate | 0.68 |
| CYP3A4 inhibitor | 0.825 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.753 | CL | 10.774 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.616 | Hepatotoxicity | 0.76 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.148 |
| FDAMDD | 0.311 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.469 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.799 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.598 | IGC50 | 3.272 |
| LC50FM | 3.013 | LC50DM | 4.003 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.263 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.919 | NR-Aromatase | 0.236 |
| NR-ER | 0.419 | NR-ER-LBD | 0.369 |
| NR-PPAR-gamma | 0.384 | SR-ARE | 0.883 |
| SR-ATAD5 | 0.67 | SR-HSE | 0.694 |
| SR-MMP | 0.402 | SR-p53 | 0.686 |
Similar covalent drugs
No similar covalent drugs found for this compound.