| General Information | |
|---|---|
| ZINC ID | ZINC000028648914 |
| Molecular Weight (Da) | 379 |
| SMILES | Cc1ccc(-c2ncc(C(=O)Nc3ccccc3)nc2-c2ccc(C)cc2)cc1 |
| Molecular Formula | C25N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.238 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.608 |
| Activity (Ki) in nM | 323.594 |
| Polar Surface Area (PSA) | 54.88 |
| 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 | 0.99596417 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.08 |
| Ilogp | 3.97 |
| Xlogp3 | 5.18 |
| Wlogp | 5.49 |
| Mlogp | 3.23 |
| Silicos-it log p | 5.67 |
| Consensus log p | 4.71 |
| Esol log s | -5.74 |
| Esol solubility (mg/ml) | 0.000693 |
| Esol solubility (mol/l) | 0.00000183 |
| Esol class | Moderately |
| Ali log s | -6.08 |
| Ali solubility (mg/ml) | 0.000316 |
| Ali solubility (mol/l) | 0.00000083 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.92 |
| Silicos-it solubility (mg/ml) | 4.59E-08 |
| Silicos-it solubility (mol/l) | 1.21E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.94 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.408 |
| Logd | 4.526 |
| Logp | 5.517 |
| F (20%) | 0.438 |
| F (30%) | 0.045 |
| Mdck | - |
| Ppb | 99.72% |
| Vdss | 2.107 |
| Fu | 0.97% |
| Cyp1a2-inh | 0.339 |
| Cyp1a2-sub | 0.213 |
| Cyp2c19-inh | 0.715 |
| Cyp2c19-sub | 0.064 |
| Cl | 6.486 |
| T12 | 0.082 |
| H-ht | 0.763 |
| Dili | 0.986 |
| Roa | 0.314 |
| Fdamdd | 0.348 |
| Skinsen | 0.052 |
| Ec | 0.003 |
| Ei | 0.468 |
| Respiratory | 0.441 |
| Bcf | 2.599 |
| Igc50 | 4.945 |
| Lc50 | 5.936 |
| Lc50dm | 5.677 |
| Nr-ar | 0.036 |
| Nr-ar-lbd | 0.405 |
| Nr-ahr | 0.915 |
| Nr-aromatase | 0.914 |
| Nr-er | 0.77 |
| Nr-er-lbd | 0.435 |
| Nr-ppar-gamma | 0.943 |
| Sr-are | 0.903 |
| Sr-atad5 | 0.912 |
| Sr-hse | 0.656 |
| Sr-mmp | 0.916 |
| Sr-p53 | 0.944 |
| Vol | 414.237 |
| Dense | 0.915 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.496 |
| Synth | 1.938 |
| Fsp3 | 0.08 |
| Mce-18 | 21 |
| Natural product-likeness | -1.096 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |