| General Information | |
|---|---|
| ZINC ID | ZINC000058568598 |
| Molecular Weight (Da) | 503 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccc(Cl)cc3)ccc21 |
| Molecular Formula | C31Cl1N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 142.812 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 36 |
| LogP | 7.436 |
| Activity (Ki) in nM | 10.965 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.09106969 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.54 |
| Xlogp3 | 7.9 |
| Wlogp | 7.21 |
| Mlogp | 5.05 |
| Silicos-it log p | 7.12 |
| Consensus log p | 6.36 |
| Esol log s | -7.74 |
| Esol solubility (mg/ml) | 9.22E-06 |
| Esol solubility (mol/l) | 1.83E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.82 |
| Ali solubility (mg/ml) | 7.58E-07 |
| Ali solubility (mol/l) | 1.51E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.81 |
| Silicos-it solubility (mg/ml) | 7.86E-08 |
| Silicos-it solubility (mol/l) | 1.56E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.76 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.263 |
| Logd | 5.109 |
| Logp | 7.186 |
| F (20%) | 0.004 |
| F (30%) | 0.064 |
| Mdck | 1.56E-05 |
| Ppb | 0.9915 |
| Vdss | 0.817 |
| Fu | 0.0075 |
| Cyp1a2-inh | 0.133 |
| Cyp1a2-sub | 0.163 |
| Cyp2c19-inh | 0.416 |
| Cyp2c19-sub | 0.064 |
| Cl | 2.429 |
| T12 | 0.004 |
| H-ht | 0.561 |
| Dili | 0.46 |
| Roa | 0.324 |
| Fdamdd | 0.784 |
| Skinsen | 0.138 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.736 |
| Bcf | 2.512 |
| Igc50 | 5.469 |
| Lc50 | 6.324 |
| Lc50dm | 6.543 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.854 |
| Nr-aromatase | 0.88 |
| Nr-er | 0.44 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.068 |
| Sr-are | 0.814 |
| Sr-atad5 | 0.026 |
| Sr-hse | 0.948 |
| Sr-mmp | 0.909 |
| Sr-p53 | 0.919 |
| Vol | 524.45 |
| Dense | 0.958 |
| Flex | 31 |
| Nstereo | 0.258 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.347 |
| Fsp3 | 3.649 |
| Mce-18 | 0.484 |
| Natural product-likeness | 80.348 |
| Alarm nmr | -0.994 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |