| General Information | |
|---|---|
| ZINC ID | ZINC000299835529 |
| Molecular Weight (Da) | 354 |
| SMILES | Cc1ccc2c(c1)c(C(=O)N1CCN(C)CC1)cn2CC1CCCCC1 |
| Molecular Formula | C22N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.132 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 4.148 |
| Activity (Ki) in nM | 1995.26 |
| Polar Surface Area (PSA) | 28.48 |
| 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 | 0.82222092 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.87 |
| Xlogp3 | 3.94 |
| Wlogp | 3.16 |
| Mlogp | 3.12 |
| Silicos-it log p | 3.44 |
| Consensus log p | 3.51 |
| Esol log s | -4.51 |
| Esol solubility (mg/ml) | 0.011 |
| Esol solubility (mol/l) | 0.0000312 |
| Esol class | Moderately |
| Ali log s | -4.24 |
| Ali solubility (mg/ml) | 0.0204 |
| Ali solubility (mol/l) | 0.0000578 |
| Ali class | Moderately |
| Silicos-it logsw | -4.76 |
| Silicos-it solubility (mg/ml) | 0.00611 |
| Silicos-it solubility (mol/l) | 0.0000173 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.66 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.79 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.605 |
| Logd | 3.895 |
| Logp | 4.444 |
| F (20%) | 0.871 |
| F (30%) | 0.029 |
| Mdck | - |
| Ppb | 82.08% |
| Vdss | 2.089 |
| Fu | 10.51% |
| Cyp1a2-inh | 0.189 |
| Cyp1a2-sub | 0.961 |
| Cyp2c19-inh | 0.639 |
| Cyp2c19-sub | 0.951 |
| Cl | 4.74 |
| T12 | 0.032 |
| H-ht | 0.792 |
| Dili | 0.813 |
| Roa | 0.595 |
| Fdamdd | 0.35 |
| Skinsen | 0.414 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.944 |
| Bcf | 1.271 |
| Igc50 | 4.109 |
| Lc50 | 4.397 |
| Lc50dm | 4.231 |
| Nr-ar | 0.516 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.05 |
| Nr-aromatase | 0.016 |
| Nr-er | 0.171 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.267 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.088 |
| Sr-mmp | 0.02 |
| Sr-p53 | 0.031 |
| Vol | 383.441 |
| Dense | 0.921 |
| Flex | 0.174 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.837 |
| Synth | 2.244 |
| Fsp3 | 0.591 |
| Mce-18 | 54 |
| Natural product-likeness | -1.279 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |