| General Information | |
|---|---|
| ZINC ID | ZINC000045365995 |
| Molecular Weight (Da) | 390 |
| SMILES | O=C(NC12CC3CC(CC(C3)C1)C2)c1nc(Cl)n(-c2ccccc2)c1Cl |
| Molecular Formula | C20Cl2N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.365 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 4.849 |
| Activity (Ki) in nM | 7.943 |
| 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 | 0.93681037 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.52 |
| Xlogp3 | 5.88 |
| Wlogp | 4.88 |
| Mlogp | 4.02 |
| Silicos-it log p | 3.99 |
| Consensus log p | 4.46 |
| Esol log s | -6.01 |
| Esol solubility (mg/ml) | 3.78E-04 |
| Esol solubility (mol/l) | 9.70E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.64 |
| Ali solubility (mg/ml) | 8.98E-05 |
| Ali solubility (mol/l) | 2.30E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.16 |
| Silicos-it solubility (mg/ml) | 2.73E-04 |
| Silicos-it solubility (mol/l) | 7.00E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.51 |
| 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 | 5.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.599 |
| Logd | 4.564 |
| Logp | 4.854 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 6.20E-05 |
| Ppb | 0.9214 |
| Vdss | 0.959 |
| Fu | 0.0157 |
| Cyp1a2-inh | 0.417 |
| Cyp1a2-sub | 0.189 |
| Cyp2c19-inh | 0.746 |
| Cyp2c19-sub | 0.123 |
| Cl | 2.365 |
| T12 | 0.039 |
| H-ht | 0.677 |
| Dili | 0.144 |
| Roa | 0.047 |
| Fdamdd | 0.8 |
| Skinsen | 0.138 |
| Ec | 0.003 |
| Ei | 0.03 |
| Respiratory | 0.866 |
| Bcf | 2.601 |
| Igc50 | 4.558 |
| Lc50 | 6.029 |
| Lc50dm | 6.455 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.604 |
| Nr-aromatase | 0.027 |
| Nr-er | 0.225 |
| Nr-er-lbd | 0.002 |
| Nr-ppar-gamma | 0.041 |
| Sr-are | 0.601 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.829 |
| Sr-mmp | 0.562 |
| Sr-p53 | 0.86 |
| Vol | 368.078 |
| Dense | 1.057 |
| Flex | 24 |
| Nstereo | 0.167 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.812 |
| Fsp3 | 3.797 |
| Mce-18 | 0.5 |
| Natural product-likeness | 72 |
| Alarm nmr | -1.089 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |