Compound information
- Natural Products
- ZC3105365
- Molecular Formula
- C24H23N3OS
- Molecular Weight
- 401.156183356 g/mol
- Structure
-
- IUPAC Name
- (4-benzylpiperazin-1-yl)-phenothiazin-10-yl-methanone
- InChI
- InChI=1S/C24H23N3OS/c28-24(26-16-14-25(15-17-26)18-19-8-2-1-3-9-19)27-20-10-4-6-12-22(20)29-23-13-7-5-11-21(23)27/h1-13H,14-18H2
- InChI Key
- SAQNPWDSFHCRNE-UHFFFAOYSA-N
- SMILES
- O=C(N1CCN(Cc2ccccc2)CC1)N1c2ccccc2Sc2ccccc21
- Source
- ZINC000019899288
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 5 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.79 Å2 | LogP | 4.562 |
| LogS | -5.096 | LogD | 4.629 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.703 | Pgp substrate | 0.835 |
| HIA | 0.811 | F20 % | 0.979 |
| F30 % | 0.944 | Caco-2 | -4.439 |
| MDCK | -4.579 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.869 | PPB | 97.504 |
| VD | 3.453 | Fu | 1.613 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.016 | CYP1A2 substrate | 0.728 |
| CYP2A6 substrate | 0.582 | CYP2B6 substrate | 0.741 |
| CYP2C19 inhibitor | 0.745 | CYP2C19 substrate | 0.68 |
| CYP2C8 substrate | 0.803 | CYP2C9 inhibitor | 0.766 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.856 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.771 |
| CYP3A4 inhibitor | 0.254 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.293 | CL | 9.862 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.4 | Hepatotoxicity | 0.707 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.683 |
| FDAMDD | 0.134 | Skin Sensitization | 0.958 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.814 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.987 | IGC50 | 4.523 |
| LC50FM | 3.402 | LC50DM | 0.536 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.342 | NR-AR-LBD | 0.255 |
| NR-AhR | 0.414 | NR-Aromatase | 0.078 |
| NR-ER | 0.378 | NR-ER-LBD | 0.48 |
| NR-PPAR-gamma | 0.249 | SR-ARE | 0.834 |
| SR-ATAD5 | 0.394 | SR-HSE | 0.601 |
| SR-MMP | 0.068 | SR-p53 | 0.59 |
Similar covalent drugs
No similar covalent drugs found for this compound.