Compound information
- Natural Products
- ZC626544
- Molecular Formula
- C15H21N3S
- Molecular Weight
- 275.145618672 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-cyclopropyl-piperazine-1-carbothioamide
- InChI
- InChI=1S/C15H21N3S/c19-15(16-14-6-7-14)18-10-8-17(9-11-18)12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,16,19)
- InChI Key
- QWPTYDHQHNWCCZ-UHFFFAOYSA-N
- SMILES
- S=C(NC1CC1)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000020834870
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 18.51 Å2 | LogP | 2.472 |
| LogS | -2.705 | LogD | 2.447 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.091 | Pgp substrate | 0.988 |
| HIA | 0.969 | F20 % | 0.954 |
| F30 % | 0.136 | Caco-2 | -4.597 |
| MDCK | -4.786 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.985 | PPB | 66.779 |
| VD | 2.306 | Fu | 0.226 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.538 |
| CYP2A6 substrate | 0.747 | CYP2B6 substrate | 0.789 |
| CYP2C19 inhibitor | 0.857 | CYP2C19 substrate | 0.76 |
| CYP2C8 substrate | 0.506 | CYP2C9 inhibitor | 0.25 |
| CYP2C9 substrate | 0.343 | CYP2D6 inhibitor | 0.932 |
| CYP2D6 substrate | 0.982 | CYP2E1 substrate | 0.221 |
| CYP3A4 inhibitor | 0.111 | CYP3A4 substrate | 0.957 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.105 | CL | 7.074 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.233 | Hepatotoxicity | 0.923 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.824 |
| FDAMDD | 0.608 | Skin Sensitization | 0.977 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.232 | Respiratory Toxicity | 0.972 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.262 | IGC50 | 3.044 |
| LC50FM | 1.257 | LC50DM | -0.259 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.217 | NR-AR-LBD | 0.227 |
| NR-AhR | 0.017 | NR-Aromatase | 0.024 |
| NR-ER | 0.267 | NR-ER-LBD | 0.312 |
| NR-PPAR-gamma | 0.429 | SR-ARE | 0.241 |
| SR-ATAD5 | 0.348 | SR-HSE | 0.752 |
| SR-MMP | 0.01 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.