| General Information | |
|---|---|
| ZINC ID | ZINC000071317624 |
| Molecular Weight (Da) | 386 |
| SMILES | O=C(c1cnc2ccccc2c1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21 |
| Molecular Formula | C25N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.737 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 29 |
| LogP | 3.737 |
| Activity (Ki) in nM | 1513.56 |
| Polar Surface Area (PSA) | 53.43 |
| 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 | 0.92035156 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.25 |
| Xlogp3 | 4.16 |
| Wlogp | 4.04 |
| Mlogp | 3.48 |
| Silicos-it log p | 4.03 |
| Consensus log p | 3.79 |
| Esol log s | -5.07 |
| Esol solubility (mg/ml) | 0.00331 |
| Esol solubility (mol/l) | 0.00000856 |
| Esol class | Moderately |
| Ali log s | -4.99 |
| Ali solubility (mg/ml) | 0.00395 |
| Ali solubility (mol/l) | 0.0000102 |
| Ali class | Moderately |
| Silicos-it logsw | -6.88 |
| Silicos-it solubility (mg/ml) | 0.0000504 |
| Silicos-it solubility (mol/l) | 0.00000013 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.7 |
| 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 | 2 |
| Synthetic accessibility | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.364 |
| Logd | 3.402 |
| Logp | 4.072 |
| F (20%) | 0.106 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 94.76% |
| Vdss | 1.404 |
| Fu | 3.20% |
| Cyp1a2-inh | 0.607 |
| Cyp1a2-sub | 0.601 |
| Cyp2c19-inh | 0.903 |
| Cyp2c19-sub | 0.682 |
| Cl | 2.465 |
| T12 | 0.119 |
| H-ht | 0.927 |
| Dili | 0.668 |
| Roa | 0.275 |
| Fdamdd | 0.584 |
| Skinsen | 0.577 |
| Ec | 0.003 |
| Ei | 0.093 |
| Respiratory | 0.935 |
| Bcf | 0.847 |
| Igc50 | 4.381 |
| Lc50 | 4.656 |
| Lc50dm | 4.92 |
| Nr-ar | 0.146 |
| Nr-ar-lbd | 0.107 |
| Nr-ahr | 0.364 |
| Nr-aromatase | 0.867 |
| Nr-er | 0.605 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.486 |
| Sr-atad5 | 0.149 |
| Sr-hse | 0.036 |
| Sr-mmp | 0.705 |
| Sr-p53 | 0.431 |
| Vol | 414.02 |
| Dense | 0.933 |
| Flex | 0.103 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.704 |
| Synth | 3.25 |
| Fsp3 | 0.36 |
| Mce-18 | 91.765 |
| Natural product-likeness | -0.343 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |