| General Information | |
|---|---|
| ZINC ID | ZINC000045384429 |
| Molecular Weight (Da) | 293 |
| SMILES | C[C@H]1CC[C@@H](C)N1c1ccc(-c2cc3ccccc3o2)nn1 |
| Molecular Formula | C18N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 85.997 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 22 |
| LogP | 4.584 |
| Activity (Ki) in nM | 158.489 |
| Polar Surface Area (PSA) | 42.16 |
| 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 | 0.93755912 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.68 |
| Xlogp3 | 3.76 |
| Wlogp | 3.89 |
| Mlogp | 2.87 |
| Silicos-it log p | 3.31 |
| Consensus log p | 3.5 |
| Esol log s | -4.4 |
| Esol solubility (mg/ml) | 1.17E-02 |
| Esol solubility (mol/l) | 3.98E-05 |
| Esol class | Moderately |
| Ali log s | -4.34 |
| Ali solubility (mg/ml) | 1.35E-02 |
| Ali solubility (mol/l) | 4.59E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.81 |
| Silicos-it solubility (mg/ml) | 4.54E-04 |
| Silicos-it solubility (mol/l) | 1.55E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.42 |
| 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 | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.663 |
| Logd | 3.747 |
| Logp | 4.755 |
| F (20%) | 0.004 |
| F (30%) | 0.039 |
| Mdck | 1.11E-05 |
| Ppb | 0.9678 |
| Vdss | 2.593 |
| Fu | 0.0391 |
| Cyp1a2-inh | 0.979 |
| Cyp1a2-sub | 0.741 |
| Cyp2c19-inh | 0.886 |
| Cyp2c19-sub | 0.426 |
| Cl | 4.489 |
| T12 | 0.086 |
| H-ht | 0.983 |
| Dili | 0.954 |
| Roa | 0.334 |
| Fdamdd | 0.905 |
| Skinsen | 0.322 |
| Ec | 0.004 |
| Ei | 0.046 |
| Respiratory | 0.937 |
| Bcf | 2.94 |
| Igc50 | 4.543 |
| Lc50 | 4.88 |
| Lc50dm | 5.136 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.017 |
| Nr-aromatase | 0.923 |
| Nr-er | 0.66 |
| Nr-er-lbd | 0.054 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.791 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.257 |
| Sr-p53 | 0.092 |
| Vol | 308.984 |
| Dense | 0.949 |
| Flex | 21 |
| Nstereo | 0.095 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.707 |
| Fsp3 | 3.194 |
| Mce-18 | 0.333 |
| Natural product-likeness | 66.667 |
| Alarm nmr | -0.887 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |