Compound information
- Natural Products
- ZC2867157
- Molecular Formula
- C16H15N3O2S2
- Molecular Weight
- 345.06056872 g/mol
- Structure
-
- IUPAC Name
- 1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
- InChI
- InChI=1S/C16H15N3O2S2/c1-21-12-6-3-10(4-7-12)17-15(20)18-11-5-8-13-14(9-11)23-16(19-13)22-2/h3-9H,1-2H3,(H2,17,18,20)
- InChI Key
- HNNPEPFMNAROOK-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)Nc2ccc3nc(SC)sc3c2)cc1
- Source
- ZINC000003264653
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 | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.25 Å2 | LogP | 4.181 |
| LogS | -5.863 | LogD | 3.754 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.988 | Pgp substrate | 0.373 |
| HIA | 0.965 | F20 % | 0.989 |
| F30 % | 0.745 | Caco-2 | -5.264 |
| MDCK | -4.719 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.008 | PPB | 97.281 |
| VD | 0.61 | Fu | 2.308 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.852 |
| CYP2A6 substrate | 0.652 | CYP2B6 substrate | 0.687 |
| CYP2C19 inhibitor | 0.914 | CYP2C19 substrate | 0.933 |
| CYP2C8 substrate | 0.873 | CYP2C9 inhibitor | 0.627 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.723 |
| CYP2D6 substrate | 0.954 | CYP2E1 substrate | 0.856 |
| CYP3A4 inhibitor | 0.417 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.453 | CL | 6.964 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.136 | Hepatotoxicity | 0.975 |
| Mutagenicity | 0.813 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.665 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.551 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.966 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.224 | IGC50 | 4.194 |
| LC50FM | 5.086 | LC50DM | 5.443 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.654 | NR-AR-LBD | 0.496 |
| NR-AhR | 0.989 | NR-Aromatase | 0.29 |
| NR-ER | 0.818 | NR-ER-LBD | 0.62 |
| NR-PPAR-gamma | 0.872 | SR-ARE | 0.922 |
| SR-ATAD5 | 0.838 | SR-HSE | 0.172 |
| SR-MMP | 0.967 | SR-p53 | 0.881 |
Similar covalent drugs
No similar covalent drugs found for this compound.