| General Information | |
|---|---|
| ZINC ID | ZINC000095588408 |
| Molecular Weight (Da) | 281 |
| SMILES | O=C(N1Cc2ccccc2C1)C12CC3CC(CC(C3)C1)C2 |
| Molecular Formula | C19N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 83.171 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 21 |
| LogP | 3.472 |
| Activity (Ki) in nM | 7.079 |
| Polar Surface Area (PSA) | 20.31 |
| 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 | 1.06196749 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.63 |
| Ilogp | 3.1 |
| Xlogp3 | 3.37 |
| Wlogp | 3.06 |
| Mlogp | 3.81 |
| Silicos-it log p | 3.67 |
| Consensus log p | 3.4 |
| Esol log s | -3.79 |
| Esol solubility (mg/ml) | 4.59E-02 |
| Esol solubility (mol/l) | 1.63E-04 |
| Esol class | Soluble |
| Ali log s | -3.47 |
| Ali solubility (mg/ml) | 9.43E-02 |
| Ali solubility (mol/l) | 3.35E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.3 |
| Silicos-it solubility (mg/ml) | 1.42E-02 |
| Silicos-it solubility (mol/l) | 5.06E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.62 |
| 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 | 0 |
| Synthetic accessibility | 4.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.777 |
| Logd | 4.004 |
| Logp | 4.418 |
| F (20%) | 0.003 |
| F (30%) | 0.015 |
| Mdck | 2.22E-05 |
| Ppb | 0.7507 |
| Vdss | 2.17 |
| Fu | 0.0691 |
| Cyp1a2-inh | 0.134 |
| Cyp1a2-sub | 0.447 |
| Cyp2c19-inh | 0.763 |
| Cyp2c19-sub | 0.373 |
| Cl | 6.331 |
| T12 | 0.059 |
| H-ht | 0.21 |
| Dili | 0.042 |
| Roa | 0.041 |
| Fdamdd | 0.081 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.077 |
| Bcf | 2.843 |
| Igc50 | 3.244 |
| Lc50 | 4.289 |
| Lc50dm | 4.573 |
| Nr-ar | 0.081 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.494 |
| Nr-aromatase | 0.358 |
| Nr-er | 0.282 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.189 |
| Sr-are | 0.262 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.305 |
| Sr-mmp | 0.324 |
| Sr-p53 | 0.024 |
| Vol | 303.639 |
| Dense | 0.926 |
| Flex | 23 |
| Nstereo | 0.087 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.768 |
| Fsp3 | 3.471 |
| Mce-18 | 0.632 |
| Natural product-likeness | 69.355 |
| Alarm nmr | -0.727 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |