| General Information | |
|---|---|
| ZINC ID | ZINC000028706512 |
| Molecular Weight (Da) | 467 |
| SMILES | Cc1cccc(-c2c(C)c3c(n2-c2ccc(Cl)cc2Cl)CCN(C2CCCCC2)C3=O)c1 |
| Molecular Formula | C27Cl2N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.513 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 32 |
| LogP | 8.079 |
| Activity (Ki) in nM | 16.9824 |
| Polar Surface Area (PSA) | 25.24 |
| 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 | 1.244 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.37 |
| Ilogp | 4.7 |
| Xlogp3 | 7.31 |
| Wlogp | 7.02 |
| Mlogp | 5.67 |
| Silicos-it log p | 7.01 |
| Consensus log p | 6.34 |
| Esol log s | -7.54 |
| Esol solubility (mg/ml) | 0.0000135 |
| Esol solubility (mol/l) | 2.89E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.67 |
| Ali solubility (mg/ml) | 0.0000101 |
| Ali solubility (mol/l) | 2.15E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.17 |
| Silicos-it solubility (mg/ml) | 0.00000031 |
| Silicos-it solubility (mol/l) | 6.75E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.96 |
| 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 | 3.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.299 |
| Logd | 4.921 |
| Logp | 6.725 |
| F (20%) | 0.004 |
| F (30%) | 0.017 |
| Mdck | - |
| Ppb | 99.66% |
| Vdss | 0.813 |
| Fu | 1.45% |
| Cyp1a2-inh | 0.118 |
| Cyp1a2-sub | 0.936 |
| Cyp2c19-inh | 0.824 |
| Cyp2c19-sub | 0.641 |
| Cl | 3.863 |
| T12 | 0.035 |
| H-ht | 0.767 |
| Dili | 0.931 |
| Roa | 0.925 |
| Fdamdd | 0.877 |
| Skinsen | 0.081 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.422 |
| Bcf | 3.216 |
| Igc50 | 5.309 |
| Lc50 | 6.103 |
| Lc50dm | 5.984 |
| Nr-ar | 0.473 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.615 |
| Nr-aromatase | 0.831 |
| Nr-er | 0.356 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.09 |
| Sr-are | 0.754 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.037 |
| Sr-mmp | 0.761 |
| Sr-p53 | 0.508 |
| Vol | 470.244 |
| Dense | 0.991 |
| Flex | 0.103 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.394 |
| Synth | 2.603 |
| Fsp3 | 0.37 |
| Mce-18 | 68.108 |
| Natural product-likeness | -0.933 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |