Compound information
- Natural Products
- ZC1088267
- Molecular Formula
- C13H15N3O2
- Molecular Weight
- 245.11642672 g/mol
- Structure
-
- IUPAC Name
- N-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C13H15N3O2/c1-9-14-11-8-10(4-5-12(11)18-9)15-13(17)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3,(H,15,17)
- InChI Key
- CNCVAFDTPNAARE-UHFFFAOYSA-N
- SMILES
- Cc1nc2cc(NC(=O)N3CCCC3)ccc2o1
- Source
- ZINC000409124763
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.37 Å2 | LogP | 2.265 |
| LogS | -3.195 | LogD | 2.277 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.089 | Pgp substrate | 0.125 |
| HIA | 0.965 | F20 % | 0.964 |
| F30 % | 0.63 | Caco-2 | -4.68 |
| MDCK | -5.095 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.938 | PPB | 38.977 |
| VD | 0.909 | Fu | 0.505 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.795 |
| CYP2A6 substrate | 0.827 | CYP2B6 substrate | 0.76 |
| CYP2C19 inhibitor | 0.755 | CYP2C19 substrate | 0.858 |
| CYP2C8 substrate | 0.734 | CYP2C9 inhibitor | 0.129 |
| CYP2C9 substrate | 0.565 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.88 |
| CYP3A4 inhibitor | 0.043 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.546 | CL | 5.894 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.085 | Hepatotoxicity | 0.572 |
| Mutagenicity | 0.106 | Rat Oral Acute Toxicity | 0.05 |
| FDAMDD | 0.666 | Skin Sensitization | 0.832 |
| Carcinogenicity | 0.851 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.921 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.786 | IGC50 | 2.848 |
| LC50FM | 2.091 | LC50DM | 1.439 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.275 | NR-AR-LBD | 0.31 |
| NR-AhR | 0.952 | NR-Aromatase | 0.102 |
| NR-ER | 0.594 | NR-ER-LBD | 0.299 |
| NR-PPAR-gamma | 0.58 | SR-ARE | 0.882 |
| SR-ATAD5 | 0.665 | SR-HSE | 0.193 |
| SR-MMP | 0.274 | SR-p53 | 0.702 |
Similar covalent drugs
No similar covalent drugs found for this compound.