| General Information | |
|---|---|
| ZINC ID | ZINC000071316251 |
| Molecular Weight (Da) | 377 |
| SMILES | O=C(c1ccc(C2CC2)nc1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21 |
| Molecular Formula | C24N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.753 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 3.441 |
| Activity (Ki) in nM | 12.023 |
| 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 | 0.71368986 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.08 |
| Xlogp3 | 3.4 |
| Wlogp | 3.7 |
| Mlogp | 3.2 |
| Silicos-it log p | 3.97 |
| Consensus log p | 3.47 |
| Esol log s | -4.37 |
| Esol solubility (mg/ml) | 1.61E-02 |
| Esol solubility (mol/l) | 4.27E-05 |
| Esol class | Moderately |
| Ali log s | -4.2 |
| Ali solubility (mg/ml) | 2.37E-02 |
| Ali solubility (mol/l) | 6.29E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.82 |
| Silicos-it solubility (mg/ml) | 5.74E-04 |
| Silicos-it solubility (mol/l) | 1.52E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.18 |
| 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 | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.258 |
| Logd | 3.246 |
| Logp | 4.14 |
| F (20%) | 0.043 |
| F (30%) | 0.075 |
| Mdck | 1.92E-05 |
| Ppb | 0.8619 |
| Vdss | 1.41 |
| Fu | 0.0356 |
| Cyp1a2-inh | 0.118 |
| Cyp1a2-sub | 0.649 |
| Cyp2c19-inh | 0.798 |
| Cyp2c19-sub | 0.748 |
| Cl | 2.007 |
| T12 | 0.053 |
| H-ht | 0.887 |
| Dili | 0.384 |
| Roa | 0.7 |
| Fdamdd | 0.784 |
| Skinsen | 0.292 |
| Ec | 0.003 |
| Ei | 0.025 |
| Respiratory | 0.939 |
| Bcf | 0.833 |
| Igc50 | 3.975 |
| Lc50 | 4.028 |
| Lc50dm | 4.876 |
| Nr-ar | 0.125 |
| Nr-ar-lbd | 0.02 |
| Nr-ahr | 0.088 |
| Nr-aromatase | 0.901 |
| Nr-er | 0.423 |
| Nr-er-lbd | 0.032 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.447 |
| Sr-atad5 | 0.055 |
| Sr-hse | 0.094 |
| Sr-mmp | 0.659 |
| Sr-p53 | 0.235 |
| Vol | 401.997 |
| Dense | 0.936 |
| Flex | 27 |
| Nstereo | 0.148 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.871 |
| Fsp3 | 3.403 |
| Mce-18 | 0.5 |
| Natural product-likeness | 95.333 |
| Alarm nmr | -0.241 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |