Compound information
- Natural Products
- ZC2128429
- Molecular Formula
- C16H16ClN3O2
- Molecular Weight
- 317.093104432 g/mol
- Structure
-
- IUPAC Name
- 1-allyl-3-[3-chloro-4-(2-pyridylmethoxy)phenyl]urea
- InChI
- InChI=1S/C16H16ClN3O2/c1-2-8-19-16(21)20-12-6-7-15(14(17)10-12)22-11-13-5-3-4-9-18-13/h2-7,9-10H,1,8,11H2,(H2,19,20,21)
- InChI Key
- CLTXCVKSPXTIJZ-UHFFFAOYSA-N
- SMILES
- C=CCNC(=O)Nc1ccc(OCc2ccccn2)c(Cl)c1
- Source
- ZINC000062414607
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.25 Å2 | LogP | 2.936 |
| LogS | -3.585 | LogD | 3.186 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.838 | Pgp substrate | 0.674 |
| HIA | 0.959 | F20 % | 0.994 |
| F30 % | 0.96 | Caco-2 | -4.88 |
| MDCK | -4.715 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.898 | PPB | 66.827 |
| VD | 1.176 | Fu | 1.154 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.827 |
| CYP2A6 substrate | 0.715 | CYP2B6 substrate | 0.748 |
| CYP2C19 inhibitor | 0.753 | CYP2C19 substrate | 0.928 |
| CYP2C8 substrate | 0.875 | CYP2C9 inhibitor | 0.306 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.14 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.919 |
| CYP3A4 inhibitor | 0.37 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.795 | CL | 11.888 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.107 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.034 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.571 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.021 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.848 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.586 | IGC50 | 3.12 |
| LC50FM | 4.049 | LC50DM | 5.226 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.251 | NR-AR-LBD | 0.222 |
| NR-AhR | 0.898 | NR-Aromatase | 0.032 |
| NR-ER | 0.628 | NR-ER-LBD | 0.296 |
| NR-PPAR-gamma | 0.371 | SR-ARE | 0.843 |
| SR-ATAD5 | 0.532 | SR-HSE | 0.103 |
| SR-MMP | 0.204 | SR-p53 | 0.47 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.