Compound information
- Natural Products
- ZC770427
- Molecular Formula
- C12H18N2O3
- Molecular Weight
- 238.131742436 g/mol
- Structure
-
- IUPAC Name
- 1-(3,5-dimethoxyphenyl)-3-propyl-urea
- InChI
- InChI=1S/C12H18N2O3/c1-4-5-13-12(15)14-9-6-10(16-2)8-11(7-9)17-3/h6-8H,4-5H2,1-3H3,(H2,13,14,15)
- InChI Key
- IKMUCCMSGSVGRP-UHFFFAOYSA-N
- SMILES
- CCCNC(=O)Nc1cc(OC)cc(OC)c1
- Source
- ZINC000006725387
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 59.59 Å2 | LogP | 2.419 |
| LogS | -3.343 | LogD | 2.906 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.081 | Pgp substrate | 0.085 |
| HIA | 0.956 | F20 % | 0.991 |
| F30 % | 0.529 | Caco-2 | -4.863 |
| MDCK | -4.903 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.967 | PPB | 91.376 |
| VD | 0.955 | Fu | 0.325 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.968 | CYP1A2 substrate | 0.669 |
| CYP2A6 substrate | 0.533 | CYP2B6 substrate | 0.509 |
| CYP2C19 inhibitor | 0.968 | CYP2C19 substrate | 0.847 |
| CYP2C8 substrate | 0.708 | CYP2C9 inhibitor | 0.714 |
| CYP2C9 substrate | 0.015 | CYP2D6 inhibitor | 0.814 |
| CYP2D6 substrate | 0.974 | CYP2E1 substrate | 0.294 |
| CYP3A4 inhibitor | 0.935 | CYP3A4 substrate | 0.827 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.881 | CL | 10.736 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.031 | Hepatotoxicity | 0.594 |
| Mutagenicity | 0.034 | Rat Oral Acute Toxicity | 0.018 |
| FDAMDD | 0.629 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.117 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.054 | Respiratory Toxicity | 0.293 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.535 | IGC50 | 2.452 |
| LC50FM | 3.241 | LC50DM | 4.614 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.131 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.144 | NR-Aromatase | 0.046 |
| NR-ER | 0.312 | NR-ER-LBD | 0.259 |
| NR-PPAR-gamma | 0.241 | SR-ARE | 0.108 |
| SR-ATAD5 | 0.404 | SR-HSE | 0.052 |
| SR-MMP | 0.009 | SR-p53 | 0.024 |
Similar covalent drugs
No similar covalent drugs found for this compound.