Compound information
- Natural Products
- ZC3104626
- Molecular Formula
- C25H20N2O2S
- Molecular Weight
- 412.12454888 g/mol
- Structure
-
- IUPAC Name
- 9H-fluoren-9-ylmethyl N-(5-methyl-4-phenyl-thiazol-2-yl)carbamate
- InChI
- InChI=1S/C25H20N2O2S/c1-16-23(17-9-3-2-4-10-17)26-24(30-16)27-25(28)29-15-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h2-14,22H,15H2,1H3,(H,26,27,28)
- InChI Key
- SCUAHDHRGREECJ-UHFFFAOYSA-N
- SMILES
- Cc1sc(NC(=O)OCC2c3ccccc3-c3ccccc32)nc1-c1ccccc1
- Source
- ZINC000086036959
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 5 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 6.08 |
| LogS | -5.792 | LogD | 5.553 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.999 |
| HIA | 0.968 | F20 % | 0.985 |
| F30 % | 0.229 | Caco-2 | -4.57 |
| MDCK | -4.723 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.022 | PPB | 99.063 |
| VD | 0.574 | Fu | 2.064 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.794 |
| CYP2A6 substrate | 0.444 | CYP2B6 substrate | 0.783 |
| CYP2C19 inhibitor | 0.901 | CYP2C19 substrate | 0.827 |
| CYP2C8 substrate | 0.826 | CYP2C9 inhibitor | 0.97 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.129 |
| CYP2D6 substrate | 0.805 | CYP2E1 substrate | 0.195 |
| CYP3A4 inhibitor | 0.623 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.026 | CL | 5.252 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.124 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.021 |
| FDAMDD | 0.702 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.144 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.441 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.829 | IGC50 | 4.971 |
| LC50FM | 6.277 | LC50DM | 6.914 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.88 | NR-AR-LBD | 0.45 |
| NR-AhR | 0.989 | NR-Aromatase | 0.882 |
| NR-ER | 0.922 | NR-ER-LBD | 0.796 |
| NR-PPAR-gamma | 0.963 | SR-ARE | 0.909 |
| SR-ATAD5 | 0.926 | SR-HSE | 0.737 |
| SR-MMP | 0.923 | SR-p53 | 0.895 |
Similar covalent drugs
No similar covalent drugs found for this compound.