| General Information | |
|---|---|
| ZINC ID | ZINC000261161896 |
| Molecular Weight (Da) | 419 |
| SMILES | Cc1c(C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc(-c2ccccc2)n1Cc1ccc(Cl)cc1 |
| Molecular Formula | C26Cl1N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.033 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 6.052 |
| Activity (Ki) in nM | 416.869 |
| Polar Surface Area (PSA) | 34.03 |
| 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 | 0.98109346 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.35 |
| Ilogp | 0 |
| Xlogp3 | 5.97 |
| Wlogp | 6.08 |
| Mlogp | 4.74 |
| Silicos-it log p | 5.7 |
| Consensus log p | 4.5 |
| Esol log s | -6.22 |
| Esol solubility (mg/ml) | 2.51E-04 |
| Esol solubility (mol/l) | 6.00E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.46 |
| Ali solubility (mg/ml) | 1.45E-04 |
| Ali solubility (mol/l) | 3.46E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.38 |
| Silicos-it solubility (mg/ml) | 1.76E-06 |
| Silicos-it solubility (mol/l) | 4.20E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.62 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 4.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.852 |
| Logd | 4.955 |
| Logp | 6.395 |
| F (20%) | 0.314 |
| F (30%) | 0.787 |
| Mdck | 1.33E-05 |
| Ppb | 0.9805 |
| Vdss | 1.822 |
| Fu | 0.0108 |
| Cyp1a2-inh | 0.595 |
| Cyp1a2-sub | 0.151 |
| Cyp2c19-inh | 0.9 |
| Cyp2c19-sub | 0.073 |
| Cl | 5.497 |
| T12 | 0.026 |
| H-ht | 0.28 |
| Dili | 0.765 |
| Roa | 0.142 |
| Fdamdd | 0.949 |
| Skinsen | 0.883 |
| Ec | 0.003 |
| Ei | 0.034 |
| Respiratory | 0.778 |
| Bcf | 2.761 |
| Igc50 | 4.717 |
| Lc50 | 5.723 |
| Lc50dm | 6.092 |
| Nr-ar | 0.164 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.752 |
| Nr-aromatase | 0.125 |
| Nr-er | 0.855 |
| Nr-er-lbd | 0.023 |
| Nr-ppar-gamma | 0.472 |
| Sr-are | 0.772 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.19 |
| Sr-mmp | 0.794 |
| Sr-p53 | 0.277 |
| Vol | 437.736 |
| Dense | 0.955 |
| 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 | 1 |
| Synth | 0.535 |
| Fsp3 | 3.805 |
| Mce-18 | 0.346 |
| Natural product-likeness | 88.4 |
| Alarm nmr | -1.159 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |