| General Information | |
|---|---|
| ZINC ID | ZINC000040956703 |
| Molecular Weight (Da) | 335 |
| SMILES | C[C@]1(Cc2ccccc2)COc2cc(C(=O)N3CCCCC3)ccc21 |
| Molecular Formula | C22N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.912 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 25 |
| LogP | 4.301 |
| Activity (Ki) in nM | 2570.4 |
| Polar Surface Area (PSA) | 29.54 |
| 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 | 0.869 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.54 |
| Xlogp3 | 4.53 |
| Wlogp | 3.82 |
| Mlogp | 3.89 |
| Silicos-it log p | 4.93 |
| Consensus log p | 4.14 |
| Esol log s | -4.86 |
| Esol solubility (mg/ml) | 0.00458 |
| Esol solubility (mol/l) | 0.0000137 |
| Esol class | Moderately |
| Ali log s | -4.87 |
| Ali solubility (mg/ml) | 0.0045 |
| Ali solubility (mol/l) | 0.0000134 |
| Ali class | Moderately |
| Silicos-it logsw | -6.63 |
| Silicos-it solubility (mg/ml) | 0.0000788 |
| Silicos-it solubility (mol/l) | 0.00000023 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.13 |
| 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 | 3.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.765 |
| Logd | 3.373 |
| Logp | 4.115 |
| F (20%) | 0.015 |
| F (30%) | 0.083 |
| Mdck | - |
| Ppb | 96.70% |
| Vdss | 0.762 |
| Fu | 2.37% |
| Cyp1a2-inh | 0.603 |
| Cyp1a2-sub | 0.824 |
| Cyp2c19-inh | 0.857 |
| Cyp2c19-sub | 0.177 |
| Cl | 4.075 |
| T12 | 0.282 |
| H-ht | 0.288 |
| Dili | 0.633 |
| Roa | 0.446 |
| Fdamdd | 0.331 |
| Skinsen | 0.339 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.101 |
| Bcf | 1.908 |
| Igc50 | 4.663 |
| Lc50 | 5.199 |
| Lc50dm | 5.305 |
| Nr-ar | 0.186 |
| Nr-ar-lbd | 0.021 |
| Nr-ahr | 0.265 |
| Nr-aromatase | 0.318 |
| Nr-er | 0.278 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.519 |
| Sr-atad5 | 0.075 |
| Sr-hse | 0.27 |
| Sr-mmp | 0.304 |
| Sr-p53 | 0.088 |
| Vol | 364.964 |
| Dense | 0.918 |
| Flex | 0.174 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.841 |
| Synth | 2.736 |
| Fsp3 | 0.409 |
| Mce-18 | 72.484 |
| Natural product-likeness | -0.201 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |