| General Information | |
|---|---|
| ZINC ID | ZINC000095586412 |
| Molecular Weight (Da) | 464 |
| SMILES | Cc1c([C@@H](O)CC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C24Cl3N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.652 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 8.336 |
| Activity (Ki) in nM | 4168.694 |
| Polar Surface Area (PSA) | 38.05 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.04140853 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.52 |
| Xlogp3 | 8.08 |
| Wlogp | 7.49 |
| Mlogp | 5.76 |
| Silicos-it log p | 7.04 |
| Consensus log p | 6.58 |
| Esol log s | -7.9 |
| Esol solubility (mg/ml) | 0.0000059 |
| Esol solubility (mol/l) | 1.27E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.73 |
| Ali solubility (mg/ml) | 0.00000085 |
| Ali solubility (mol/l) | 1.84E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.86 |
| Silicos-it solubility (mg/ml) | 0.00000064 |
| Silicos-it solubility (mol/l) | 1.40E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.39 |
| 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 | 4.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.802 |
| Logd | 4.997 |
| Logp | 7.259 |
| F (20%) | 0.002 |
| F (30%) | 0.027 |
| Mdck | 5.60E-06 |
| Ppb | 0.9899 |
| Vdss | 2.559 |
| Fu | 0.0129 |
| Cyp1a2-inh | 0.17 |
| Cyp1a2-sub | 0.4 |
| Cyp2c19-inh | 0.776 |
| Cyp2c19-sub | 0.138 |
| Cl | 3.707 |
| T12 | 0.022 |
| H-ht | 0.055 |
| Dili | 0.943 |
| Roa | 0.487 |
| Fdamdd | 0.713 |
| Skinsen | 0.065 |
| Ec | 0.003 |
| Ei | 0.13 |
| Respiratory | 0.011 |
| Bcf | 3.764 |
| Igc50 | 5.625 |
| Lc50 | 6.92 |
| Lc50dm | 6.355 |
| Nr-ar | 0.127 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.6 |
| Nr-aromatase | 0.826 |
| Nr-er | 0.728 |
| Nr-er-lbd | 0.291 |
| Nr-ppar-gamma | 0.37 |
| Sr-are | 0.883 |
| Sr-atad5 | 0.056 |
| Sr-hse | 0.601 |
| Sr-mmp | 0.953 |
| Sr-p53 | 0.887 |
| Vol | 444.76 |
| Dense | 1.039 |
| Flex | 0.217 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.419 |
| Synth | 2.978 |
| Fsp3 | 0.375 |
| Mce-18 | 77.364 |
| Natural product-likeness | -0.723 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |