| General Information | |
|---|---|
| ZINC ID | ZINC000005008150 |
| Molecular Weight (Da) | 335 |
| SMILES | O=C(c1ccccc1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21 |
| Molecular Formula | C22N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.816 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 25 |
| LogP | 3.551 |
| Activity (Ki) in nM | 44.668 |
| Polar Surface Area (PSA) | 40.54 |
| 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 | 0.81549072 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.09 |
| Xlogp3 | 3.89 |
| Wlogp | 3.49 |
| Mlogp | 3.62 |
| Silicos-it log p | 3.59 |
| Consensus log p | 3.54 |
| Esol log s | -4.53 |
| Esol solubility (mg/ml) | 9.95E-03 |
| Esol solubility (mol/l) | 2.97E-05 |
| Esol class | Moderately |
| Ali log s | -4.44 |
| Ali solubility (mg/ml) | 1.22E-02 |
| Ali solubility (mol/l) | 3.64E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.62 |
| Silicos-it solubility (mg/ml) | 8.07E-04 |
| Silicos-it solubility (mol/l) | 2.40E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.58 |
| 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 | 3.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.548 |
| Logd | 3.532 |
| Logp | 3.458 |
| F (20%) | 0.933 |
| F (30%) | 0.01 |
| Mdck | 1.70E-05 |
| Ppb | 0.953 |
| Vdss | 1.172 |
| Fu | 0.0316 |
| Cyp1a2-inh | 0.285 |
| Cyp1a2-sub | 0.36 |
| Cyp2c19-inh | 0.904 |
| Cyp2c19-sub | 0.183 |
| Cl | 2.292 |
| T12 | 0.184 |
| H-ht | 0.175 |
| Dili | 0.389 |
| Roa | 0.021 |
| Fdamdd | 0.112 |
| Skinsen | 0.929 |
| Ec | 0.004 |
| Ei | 0.509 |
| Respiratory | 0.757 |
| Bcf | 0.688 |
| Igc50 | 4.158 |
| Lc50 | 4.317 |
| Lc50dm | 4.352 |
| Nr-ar | 0.16 |
| Nr-ar-lbd | 0.104 |
| Nr-ahr | 0.16 |
| Nr-aromatase | 0.165 |
| Nr-er | 0.392 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.169 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.512 |
| Sr-p53 | 0.016 |
| Vol | 364.964 |
| Dense | 0.918 |
| Flex | 24 |
| Nstereo | 0.125 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.902 |
| Fsp3 | 3.023 |
| Mce-18 | 0.409 |
| Natural product-likeness | 75.194 |
| Alarm nmr | 0.018 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |