Compound information
- Natural Products
- ZC1867007
- Molecular Formula
- C21H25N3S
- Molecular Weight
- 351.1769188 g/mol
- Structure
-
- IUPAC Name
- 4-benzhydryl-N-cyclopropyl-piperazine-1-carbothioamide
- InChI
- InChI=1S/C21H25N3S/c25-21(22-19-11-12-19)24-15-13-23(14-16-24)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,22,25)
- InChI Key
- OBLPEIDXNYZSSN-UHFFFAOYSA-N
- SMILES
- S=C(NC1CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
- Source
- ZINC000019899338
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 18.51 Å2 | LogP | 4.092 |
| LogS | -3.708 | LogD | 3.912 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.506 | Pgp substrate | 0.975 |
| HIA | 0.969 | F20 % | 0.969 |
| F30 % | 0.389 | Caco-2 | -4.673 |
| MDCK | -4.692 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.838 | PPB | 92.959 |
| VD | 2.92 | Fu | 1.089 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.706 |
| CYP2A6 substrate | 0.894 | CYP2B6 substrate | 0.81 |
| CYP2C19 inhibitor | 0.776 | CYP2C19 substrate | 0.833 |
| CYP2C8 substrate | 0.617 | CYP2C9 inhibitor | 0.849 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.992 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.229 |
| CYP3A4 inhibitor | 0.835 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.019 | CL | 5.902 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.486 | Hepatotoxicity | 0.62 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.718 |
| FDAMDD | 0.705 | Skin Sensitization | 0.971 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.017 | Respiratory Toxicity | 0.935 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.497 | IGC50 | 3.72 |
| LC50FM | -1.504 | LC50DM | 0.585 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.183 | NR-AR-LBD | 0.187 |
| NR-AhR | 0.021 | NR-Aromatase | 0.039 |
| NR-ER | 0.278 | NR-ER-LBD | 0.356 |
| NR-PPAR-gamma | 0.526 | SR-ARE | 0.553 |
| SR-ATAD5 | 0.324 | SR-HSE | 0.767 |
| SR-MMP | 0.043 | SR-p53 | 0.064 |
Similar covalent drugs
No similar covalent drugs found for this compound.