| General Information | |
|---|---|
| ZINC ID | ZINC000028706515 |
| Molecular Weight (Da) | 483 |
| SMILES | COc1cccc(-c2c(C)c3c(n2-c2ccc(Cl)cc2Cl)CCN(C2CCCCC2)C3=O)c1 |
| Molecular Formula | C27Cl2N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.935 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 7.576 |
| Activity (Ki) in nM | 6.7608 |
| Polar Surface Area (PSA) | 34.47 |
| 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 | 1.159 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.37 |
| Ilogp | 4.83 |
| Xlogp3 | 6.91 |
| Wlogp | 6.72 |
| Mlogp | 5.09 |
| Silicos-it log p | 6.54 |
| Consensus log p | 6.02 |
| Esol log s | -7.31 |
| Esol solubility (mg/ml) | 0.0000238 |
| Esol solubility (mol/l) | 4.92E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.45 |
| Ali solubility (mg/ml) | 0.0000173 |
| Ali solubility (mol/l) | 3.58E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.89 |
| Silicos-it solubility (mg/ml) | 0.00000061 |
| Silicos-it solubility (mol/l) | 1.27E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.34 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.271 |
| Logd | 4.744 |
| Logp | 6.354 |
| F (20%) | 0.004 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 99.26% |
| Vdss | 0.683 |
| Fu | 1.28% |
| Cyp1a2-inh | 0.151 |
| Cyp1a2-sub | 0.958 |
| Cyp2c19-inh | 0.858 |
| Cyp2c19-sub | 0.709 |
| Cl | 4.349 |
| T12 | 0.042 |
| H-ht | 0.721 |
| Dili | 0.941 |
| Roa | 0.922 |
| Fdamdd | 0.889 |
| Skinsen | 0.112 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.474 |
| Bcf | 2.942 |
| Igc50 | 5.312 |
| Lc50 | 6.097 |
| Lc50dm | 6.174 |
| Nr-ar | 0.475 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.628 |
| Nr-aromatase | 0.844 |
| Nr-er | 0.35 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.05 |
| Sr-are | 0.781 |
| Sr-atad5 | 0.045 |
| Sr-hse | 0.03 |
| Sr-mmp | 0.726 |
| Sr-p53 | 0.659 |
| Vol | 479.034 |
| Dense | 1.007 |
| Flex | 0.138 |
| 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 | 0.397 |
| Synth | 2.604 |
| Fsp3 | 0.37 |
| Mce-18 | 68.108 |
| Natural product-likeness | -0.791 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |