| General Information | |
|---|---|
| ZINC ID | ZINC000100701391 |
| Molecular Weight (Da) | 355 |
| SMILES | O=C(N/N=C1C(=O)N(Cc2ccccc2)c2ccccc21)c1ccccc1 |
| Molecular Formula | C22N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.224 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 3.681 |
| Activity (Ki) in nM | 18.621 |
| Polar Surface Area (PSA) | 61.77 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.97796595 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.05 |
| Ilogp | 3.21 |
| Xlogp3 | 4.39 |
| Wlogp | 2.83 |
| Mlogp | 3.06 |
| Silicos-it log p | 3.73 |
| Consensus log p | 3.44 |
| Esol log s | -4.97 |
| Esol solubility (mg/ml) | 0.00379 |
| Esol solubility (mol/l) | 0.0000107 |
| Esol class | Moderately |
| Ali log s | -5.4 |
| Ali solubility (mg/ml) | 0.0014 |
| Ali solubility (mol/l) | 0.00000395 |
| Ali class | Moderately |
| Silicos-it logsw | -7.6 |
| Silicos-it solubility (mg/ml) | 0.00000887 |
| Silicos-it solubility (mol/l) | 2.49E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.35 |
| 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 | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.292 |
| Logd | 3.897 |
| Logp | 4.126 |
| F (20%) | 0.664 |
| F (30%) | 0.666 |
| Mdck | 2.15E-05 |
| Ppb | 1.0068 |
| Vdss | 0.601 |
| Fu | 0.008 |
| Cyp1a2-inh | 0.815 |
| Cyp1a2-sub | 0.096 |
| Cyp2c19-inh | 0.94 |
| Cyp2c19-sub | 0.094 |
| Cl | 0.944 |
| T12 | 0.271 |
| H-ht | 0.228 |
| Dili | 0.934 |
| Roa | 0.027 |
| Fdamdd | 0.057 |
| Skinsen | 0.117 |
| Ec | 0.003 |
| Ei | 0.042 |
| Respiratory | 0.185 |
| Bcf | 1.127 |
| Igc50 | 4.279 |
| Lc50 | 5.275 |
| Lc50dm | 4.334 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.976 |
| Nr-aromatase | 0.018 |
| Nr-er | 0.813 |
| Nr-er-lbd | 0.026 |
| Nr-ppar-gamma | 0.157 |
| Sr-are | 0.719 |
| Sr-atad5 | 0.538 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.724 |
| Sr-p53 | 0.012 |
| Vol | 373.776 |
| Dense | 0.95 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.504 |
| Synth | 2.349 |
| Fsp3 | 0.045 |
| Mce-18 | 20 |
| Natural product-likeness | -0.868 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |