Compound information
- Natural Products
- ZC2099358
- Molecular Formula
- C15H12FN3OS
- Molecular Weight
- 301.068511224 g/mol
- Structure
-
- IUPAC Name
- 1-(1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)methyl]urea
- InChI
- InChI=1S/C15H12FN3OS/c16-11-7-5-10(6-8-11)9-17-14(20)19-15-18-12-3-1-2-4-13(12)21-15/h1-8H,9H2,(H2,17,18,19,20)
- InChI Key
- RLXKOYAFEMSFIC-UHFFFAOYSA-N
- SMILES
- O=C(NCc1ccc(F)cc1)Nc1nc2ccccc2s1
- Source
- ZINC000010037483
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 54.02 Å2 | LogP | 3.569 |
| LogS | -4.556 | LogD | 4.248 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.929 | Pgp substrate | 0.156 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.771 | Caco-2 | -4.668 |
| MDCK | -4.805 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.365 | PPB | 99.272 |
| VD | 0.789 | Fu | 1.977 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.881 |
| CYP2A6 substrate | 0.602 | CYP2B6 substrate | 0.736 |
| CYP2C19 inhibitor | 0.893 | CYP2C19 substrate | 0.934 |
| CYP2C8 substrate | 0.92 | CYP2C9 inhibitor | 0.839 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.148 |
| CYP2D6 substrate | 0.951 | CYP2E1 substrate | 0.802 |
| CYP3A4 inhibitor | 0.574 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.235 | CL | 6.985 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.92 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.181 | Skin Sensitization | 0.84 |
| Carcinogenicity | 0.331 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.093 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.941 | IGC50 | 3.419 |
| LC50FM | 4.125 | LC50DM | 5.381 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.489 | NR-AR-LBD | 0.349 |
| NR-AhR | 0.99 | NR-Aromatase | 0.04 |
| NR-ER | 0.688 | NR-ER-LBD | 0.302 |
| NR-PPAR-gamma | 0.625 | SR-ARE | 0.809 |
| SR-ATAD5 | 0.746 | SR-HSE | 0.079 |
| SR-MMP | 0.948 | SR-p53 | 0.659 |
Similar covalent drugs
No similar covalent drugs found for this compound.