| General Information | |
|---|---|
| ZINC ID | ZINC000103283364 |
| Molecular Weight (Da) | 549 |
| SMILES | Cc1ccccc1[C@H]1C[C@@H](NCc2ccc(Cl)cc2)CC[C@@H]1C(=O)N1CC(c2ccccc2)(c2ccccc2)C1 |
| Molecular Formula | C36Cl1N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 164.51 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 40 |
| LogP | 7.427 |
| Activity (Ki) in nM | 346.737 |
| Polar Surface Area (PSA) | 32.34 |
| 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 | 1.13304209 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.31 |
| Ilogp | 4.55 |
| Xlogp3 | 7.6 |
| Wlogp | 6.99 |
| Mlogp | 6.09 |
| Silicos-it log p | 7.78 |
| Consensus log p | 6.6 |
| Esol log s | -7.95 |
| Esol solubility (mg/ml) | 0.00000618 |
| Esol solubility (mol/l) | 1.13E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.12 |
| Ali solubility (mg/ml) | 0.0000042 |
| Ali solubility (mol/l) | 7.64E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -12.25 |
| Silicos-it solubility (mg/ml) | 3.09E-10 |
| Silicos-it solubility (mol/l) | 5.62E-13 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.25 |
| 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 | 4.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.631 |
| Logd | 5.036 |
| Logp | 6.799 |
| F (20%) | 0.994 |
| F (30%) | 0.013 |
| Mdck | - |
| Ppb | 98.50% |
| Vdss | 1.233 |
| Fu | 0.66% |
| Cyp1a2-inh | 0.122 |
| Cyp1a2-sub | 0.321 |
| Cyp2c19-inh | 0.729 |
| Cyp2c19-sub | 0.852 |
| Cl | 5.564 |
| T12 | 0.007 |
| H-ht | 0.426 |
| Dili | 0.295 |
| Roa | 0.961 |
| Fdamdd | 0.943 |
| Skinsen | 0.579 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.903 |
| Bcf | 2.784 |
| Igc50 | 5.014 |
| Lc50 | 5.875 |
| Lc50dm | 6.029 |
| Nr-ar | 0.162 |
| Nr-ar-lbd | 0.471 |
| Nr-ahr | 0.42 |
| Nr-aromatase | 0.806 |
| Nr-er | 0.881 |
| Nr-er-lbd | 0.481 |
| Nr-ppar-gamma | 0.192 |
| Sr-are | 0.552 |
| Sr-atad5 | 0.06 |
| Sr-hse | 0.122 |
| Sr-mmp | 0.932 |
| Sr-p53 | 0.846 |
| Vol | 591.594 |
| Dense | 0.927 |
| Flex | 0.229 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.259 |
| Synth | 3.499 |
| Fsp3 | 0.306 |
| Mce-18 | 108.255 |
| Natural product-likeness | -0.316 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |