Compound information
- Natural Products
- ZC1002530
- Molecular Formula
- C19H25N3O2S
- Molecular Weight
- 359.16674804 g/mol
- Structure
-
- IUPAC Name
- 5-(4-cyclopropylpiperazin-1-yl)sulfonyl-N,N-dimethyl-naphthalen-1-amine
- InChI
- InChI=1S/C19H25N3O2S/c1-20(2)18-7-3-6-17-16(18)5-4-8-19(17)25(23,24)22-13-11-21(12-14-22)15-9-10-15/h3-8,15H,9-14H2,1-2H3
- InChI Key
- SRYZCYTVAPHTDQ-UHFFFAOYSA-N
- SMILES
- CN(C)c1cccc2c(S(=O)(=O)N3CCN(C4CC4)CC3)cccc12
- Source
- ZINC000252500315
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.86 Å2 | LogP | 3.339 |
| LogS | -3.707 | LogD | 3.249 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.771 | Pgp substrate | 0.944 |
| HIA | 0.969 | F20 % | 0.983 |
| F30 % | 0.922 | Caco-2 | -4.676 |
| MDCK | -5.394 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 89.655 |
| VD | 1.982 | Fu | 0.61 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.24 | CYP1A2 substrate | 0.593 |
| CYP2A6 substrate | 0.43 | CYP2B6 substrate | 0.686 |
| CYP2C19 inhibitor | 0.411 | CYP2C19 substrate | 0.739 |
| CYP2C8 substrate | 0.725 | CYP2C9 inhibitor | 0.043 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.978 |
| CYP2D6 substrate | 0.982 | CYP2E1 substrate | 0.26 |
| CYP3A4 inhibitor | 0.542 | CYP3A4 substrate | 0.97 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.077 | CL | 10.386 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.933 | Hepatotoxicity | 0.682 |
| Mutagenicity | 0.074 | Rat Oral Acute Toxicity | 0.224 |
| FDAMDD | 0.254 | Skin Sensitization | 0.475 |
| Carcinogenicity | 0.029 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.057 | Respiratory Toxicity | 0.835 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.077 | IGC50 | 3.548 |
| LC50FM | -3.805 | LC50DM | 0.347 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.306 | NR-AR-LBD | 0.609 |
| NR-AhR | 0.671 | NR-Aromatase | 0.353 |
| NR-ER | 0.163 | NR-ER-LBD | 0.469 |
| NR-PPAR-gamma | 0.189 | SR-ARE | 0.353 |
| SR-ATAD5 | 0.367 | SR-HSE | 0.163 |
| SR-MMP | 0.086 | SR-p53 | 0.12 |
Similar covalent drugs
No similar covalent drugs found for this compound.