| General Information | |
|---|---|
| ZINC ID | ZINC000096915014 |
| Molecular Weight (Da) | 476 |
| SMILES | Cc1ccc(Cn2nc(C(=O)N[C@@H]3C[C@@H]4CC[C@@]3(C)C4(C)C)cc2-c2ccc(Cl)c(C)c2)cc1 |
| Molecular Formula | C29Cl1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 139.54 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 34 |
| LogP | 7.146 |
| Activity (Ki) in nM | 17.378 |
| 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 | 1.19763493 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.45 |
| Ilogp | 5.12 |
| Xlogp3 | 7.43 |
| Wlogp | 6.81 |
| Mlogp | 5.29 |
| Silicos-it log p | 6.79 |
| Consensus log p | 6.29 |
| Esol log s | -7.45 |
| Esol solubility (mg/ml) | 1.70E-05 |
| Esol solubility (mol/l) | 3.58E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.25 |
| Ali solubility (mg/ml) | 2.70E-06 |
| Ali solubility (mol/l) | 5.67E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.7 |
| Silicos-it solubility (mg/ml) | 9.41E-08 |
| Silicos-it solubility (mol/l) | 1.98E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.93 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 5.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.43 |
| Logd | 5.4 |
| Logp | 7.499 |
| F (20%) | 0.029 |
| F (30%) | 0.83 |
| Mdck | 1.41E-05 |
| Ppb | 0.9873 |
| Vdss | 1.424 |
| Fu | 0.0177 |
| Cyp1a2-inh | 0.137 |
| Cyp1a2-sub | 0.531 |
| Cyp2c19-inh | 0.815 |
| Cyp2c19-sub | 0.359 |
| Cl | 8.218 |
| T12 | 0.007 |
| H-ht | 0.17 |
| Dili | 0.536 |
| Roa | 0.595 |
| Fdamdd | 0.894 |
| Skinsen | 0.177 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.84 |
| Bcf | 2.95 |
| Igc50 | 5.077 |
| Lc50 | 5.896 |
| Lc50dm | 5.877 |
| Nr-ar | 0.33 |
| Nr-ar-lbd | 0.097 |
| Nr-ahr | 0.009 |
| Nr-aromatase | 0.735 |
| Nr-er | 0.572 |
| Nr-er-lbd | 0.191 |
| Nr-ppar-gamma | 0.894 |
| Sr-are | 0.757 |
| Sr-atad5 | 0.03 |
| Sr-hse | 0.134 |
| Sr-mmp | 0.779 |
| Sr-p53 | 0.424 |
| Vol | 500.621 |
| Dense | 0.949 |
| Flex | 26 |
| Nstereo | 0.231 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.44 |
| Fsp3 | 4.192 |
| Mce-18 | 0.448 |
| Natural product-likeness | 106.667 |
| Alarm nmr | -0.912 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |