| General Information | |
|---|---|
| ZINC ID | ZINC000072316602 |
| Molecular Weight (Da) | 386 |
| SMILES | c1ccc2c(COc3nn(CCN4CCCCC4)c4ccccc34)cccc2c1 |
| Molecular Formula | C25N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.196 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 5.419 |
| Activity (Ki) in nM | 3019.95 |
| Polar Surface Area (PSA) | 30.29 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | + |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | + |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | + |
| Acute oral toxicity | + |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | + |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.091 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.11 |
| Xlogp3 | 5.44 |
| Wlogp | 4.72 |
| Mlogp | 4.49 |
| Silicos-it log p | 4.67 |
| Consensus log p | 4.69 |
| Esol log s | -5.75 |
| Esol solubility (mg/ml) | 0.000692 |
| Esol solubility (mol/l) | 0.00000179 |
| Esol class | Moderately |
| Ali log s | -5.83 |
| Ali solubility (mg/ml) | 0.000567 |
| Ali solubility (mol/l) | 0.00000147 |
| Ali class | Moderately |
| Silicos-it logsw | -7.89 |
| Silicos-it solubility (mg/ml) | 0.00000495 |
| Silicos-it solubility (mol/l) | 1.29E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.79 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.393 |
| Logd | 4.595 |
| Logp | 5.54 |
| F (20%) | 0.427 |
| F (30%) | 0.015 |
| Mdck | - |
| Ppb | 96.60% |
| Vdss | 3.733 |
| Fu | 1.03% |
| Cyp1a2-inh | 0.518 |
| Cyp1a2-sub | 0.912 |
| Cyp2c19-inh | 0.504 |
| Cyp2c19-sub | 0.441 |
| Cl | 10.798 |
| T12 | 0.015 |
| H-ht | 0.198 |
| Dili | 0.915 |
| Roa | 0.583 |
| Fdamdd | 0.23 |
| Skinsen | 0.547 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.897 |
| Bcf | 1.497 |
| Igc50 | 4.908 |
| Lc50 | 6.448 |
| Lc50dm | 4.77 |
| Nr-ar | 0.394 |
| Nr-ar-lbd | 0.036 |
| Nr-ahr | 0.348 |
| Nr-aromatase | 0.804 |
| Nr-er | 0.241 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.721 |
| Sr-atad5 | 0.034 |
| Sr-hse | 0.155 |
| Sr-mmp | 0.311 |
| Sr-p53 | 0.52 |
| Vol | 416.226 |
| Dense | 0.926 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.454 |
| Synth | 2.209 |
| Fsp3 | 0.32 |
| Mce-18 | 52.97 |
| Natural product-likeness | -1.191 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |