| General Information | |
|---|---|
| ZINC ID | ZINC000040380322 |
| Molecular Weight (Da) | 361 |
| SMILES | O=C(N/N=C1C(=O)N(CC2CCCCC2)c2ccccc21)c1ccccc1 |
| Molecular Formula | C22N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.356 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 4.287 |
| Activity (Ki) in nM | 9.772 |
| 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 | - |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.95 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.32 |
| Ilogp | 2.59 |
| Xlogp3 | 5.27 |
| Wlogp | 3.37 |
| Mlogp | 3.28 |
| Silicos-it log p | 3.83 |
| Consensus log p | 3.67 |
| Esol log s | -5.4 |
| Esol solubility (mg/ml) | 0.00144 |
| Esol solubility (mol/l) | 0.00000398 |
| Esol class | Moderately |
| Ali log s | -6.32 |
| Ali solubility (mg/ml) | 0.000174 |
| Ali solubility (mol/l) | 0.00000048 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.52 |
| Silicos-it solubility (mg/ml) | 0.00011 |
| Silicos-it solubility (mol/l) | 0.0000003 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.76 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.552 |
| Logd | 4.316 |
| Logp | 5.453 |
| F (20%) | 0.08 |
| F (30%) | 0.515 |
| Mdck | 1.90E-05 |
| Ppb | 1.0031 |
| Vdss | 1.531 |
| Fu | 0.009 |
| Cyp1a2-inh | 0.662 |
| Cyp1a2-sub | 0.176 |
| Cyp2c19-inh | 0.929 |
| Cyp2c19-sub | 0.201 |
| Cl | 1.148 |
| T12 | 0.134 |
| H-ht | 0.687 |
| Dili | 0.571 |
| Roa | 0.11 |
| Fdamdd | 0.813 |
| Skinsen | 0.244 |
| Ec | 0.003 |
| Ei | 0.048 |
| Respiratory | 0.863 |
| Bcf | 1.634 |
| Igc50 | 4.85 |
| Lc50 | 5.614 |
| Lc50dm | 4.665 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.972 |
| Nr-aromatase | 0.045 |
| Nr-er | 0.794 |
| Nr-er-lbd | 0.035 |
| Nr-ppar-gamma | 0.48 |
| Sr-are | 0.763 |
| Sr-atad5 | 0.728 |
| Sr-hse | 0.224 |
| Sr-mmp | 0.771 |
| Sr-p53 | 0.071 |
| Vol | 381.685 |
| Dense | 0.946 |
| 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 | 0.592 |
| Synth | 2.562 |
| Fsp3 | 0.318 |
| Mce-18 | 48.276 |
| Natural product-likeness | -0.81 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |