| General Information | |
|---|---|
| ZINC ID | ZINC000045387510 |
| Molecular Weight (Da) | 349 |
| SMILES | CCc1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)cn1-c1ccccc1 |
| Molecular Formula | C22N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.857 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 4.025 |
| Activity (Ki) in nM | 6.31 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 0.88828074 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.86 |
| Xlogp3 | 4.79 |
| Wlogp | 4.13 |
| Mlogp | 3.49 |
| Silicos-it log p | 3.62 |
| Consensus log p | 3.98 |
| Esol log s | -5.01 |
| Esol solubility (mg/ml) | 3.43E-03 |
| Esol solubility (mol/l) | 9.83E-06 |
| Esol class | Moderately |
| Ali log s | -5.51 |
| Ali solubility (mg/ml) | 1.09E-03 |
| Ali solubility (mol/l) | 3.11E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.75 |
| Silicos-it solubility (mg/ml) | 6.27E-04 |
| Silicos-it solubility (mol/l) | 1.79E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.03 |
| 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 | 5.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.771 |
| Logd | 4.219 |
| Logp | 4.388 |
| F (20%) | 0.002 |
| F (30%) | 0.008 |
| Mdck | 3.92E-05 |
| Ppb | 0.694 |
| Vdss | 1.208 |
| Fu | 0.0635 |
| Cyp1a2-inh | 0.313 |
| Cyp1a2-sub | 0.132 |
| Cyp2c19-inh | 0.845 |
| Cyp2c19-sub | 0.08 |
| Cl | 2.619 |
| T12 | 0.1 |
| H-ht | 0.631 |
| Dili | 0.046 |
| Roa | 0.069 |
| Fdamdd | 0.865 |
| Skinsen | 0.23 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.875 |
| Bcf | 1.285 |
| Igc50 | 3.165 |
| Lc50 | 3.795 |
| Lc50dm | 5.163 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.072 |
| Nr-aromatase | 0.009 |
| Nr-er | 0.235 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.419 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.678 |
| Sr-mmp | 0.483 |
| Sr-p53 | 0.645 |
| Vol | 372.248 |
| Dense | 0.938 |
| Flex | 24 |
| Nstereo | 0.208 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.902 |
| Fsp3 | 3.666 |
| Mce-18 | 0.545 |
| Natural product-likeness | 67.294 |
| Alarm nmr | -1.174 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |