| General Information | |
|---|---|
| ZINC ID | ZINC000004262994 |
| Molecular Weight (Da) | 281 |
| SMILES | O=C(N1CCc2ccccc21)C12CC3CC(CC(C3)C1)C2 |
| Molecular Formula | C19N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 83.016 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 21 |
| LogP | 3.914 |
| Activity (Ki) in nM | 22.909 |
| 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 | 0.9378305 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.63 |
| Ilogp | 3.09 |
| Xlogp3 | 3.9 |
| Wlogp | 3.41 |
| Mlogp | 4.08 |
| Silicos-it log p | 3.67 |
| Consensus log p | 3.63 |
| Esol log s | -4.12 |
| Esol solubility (mg/ml) | 2.13E-02 |
| Esol solubility (mol/l) | 7.57E-05 |
| Esol class | Moderately |
| Ali log s | -4.02 |
| Ali solubility (mg/ml) | 2.66E-02 |
| Ali solubility (mol/l) | 9.45E-05 |
| Ali class | Moderately |
| 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) | -5.25 |
| 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 | 4.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.277 |
| Logd | 4.018 |
| Logp | 4.73 |
| F (20%) | 0.002 |
| F (30%) | 0.019 |
| Mdck | 2.48E-05 |
| Ppb | 0.8185 |
| Vdss | 1.544 |
| Fu | 0.0458 |
| Cyp1a2-inh | 0.191 |
| Cyp1a2-sub | 0.781 |
| Cyp2c19-inh | 0.679 |
| Cyp2c19-sub | 0.839 |
| Cl | 2.656 |
| T12 | 0.041 |
| H-ht | 0.413 |
| Dili | 0.047 |
| Roa | 0.203 |
| Fdamdd | 0.076 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.26 |
| Bcf | 3.245 |
| Igc50 | 3.722 |
| Lc50 | 4.602 |
| Lc50dm | 5.577 |
| Nr-ar | 0.117 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.667 |
| Nr-aromatase | 0.613 |
| Nr-er | 0.333 |
| Nr-er-lbd | 0.042 |
| Nr-ppar-gamma | 0.055 |
| Sr-are | 0.625 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.3 |
| Sr-mmp | 0.66 |
| Sr-p53 | 0.615 |
| Vol | 303.639 |
| Dense | 0.926 |
| Flex | 23 |
| Nstereo | 0.087 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.767 |
| Fsp3 | 3.45 |
| Mce-18 | 0.632 |
| Natural product-likeness | 69.355 |
| Alarm nmr | -0.833 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |