| General Information | |
|---|---|
| ZINC ID | ZINC000058599979 |
| Molecular Weight (Da) | 353 |
| SMILES | O=C(c1cn2c3c(cccc13)OC[C@H]2C1CCCCC1)N1CCNCC1 |
| Molecular Formula | C21N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.961 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 26 |
| LogP | 2.957 |
| Activity (Ki) in nM | 3981.07 |
| Polar Surface Area (PSA) | 46.5 |
| 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 | 0.7996822 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.55 |
| Xlogp3 | 2.89 |
| Wlogp | 2.44 |
| Mlogp | 2.34 |
| Silicos-it log p | 2.68 |
| Consensus log p | 2.78 |
| Esol log s | -3.91 |
| Esol solubility (mg/ml) | 0.0435 |
| Esol solubility (mol/l) | 0.000123 |
| Esol class | Soluble |
| Ali log s | -3.53 |
| Ali solubility (mg/ml) | 0.105 |
| Ali solubility (mol/l) | 0.000297 |
| Ali class | Soluble |
| Silicos-it logsw | -4.36 |
| Silicos-it solubility (mg/ml) | 0.0155 |
| Silicos-it solubility (mol/l) | 0.0000438 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.4 |
| 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 | 1 |
| Synthetic accessibility | 3.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.689 |
| Logd | 3.542 |
| Logp | 3.595 |
| F (20%) | 0.985 |
| F (30%) | 0.859 |
| Mdck | - |
| Ppb | 77.67% |
| Vdss | 2.071 |
| Fu | 21.63% |
| Cyp1a2-inh | 0.646 |
| Cyp1a2-sub | 0.516 |
| Cyp2c19-inh | 0.496 |
| Cyp2c19-sub | 0.838 |
| Cl | 5.11 |
| T12 | 0.046 |
| H-ht | 0.984 |
| Dili | 0.92 |
| Roa | 0.422 |
| Fdamdd | 0.328 |
| Skinsen | 0.612 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.729 |
| Bcf | 1.058 |
| Igc50 | 4.226 |
| Lc50 | 4.209 |
| Lc50dm | 3.802 |
| Nr-ar | 0.175 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.382 |
| Nr-aromatase | 0.043 |
| Nr-er | 0.177 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.51 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.032 |
| Sr-mmp | 0.04 |
| Sr-p53 | 0.014 |
| Vol | 366.378 |
| Dense | 0.964 |
| Flex | 0.111 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.902 |
| Synth | 3.1 |
| Fsp3 | 0.571 |
| Mce-18 | 89.455 |
| Natural product-likeness | -0.473 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |