| General Information | |
|---|---|
| ZINC ID | ZINC000103247953 |
| Molecular Weight (Da) | 401 |
| SMILES | O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(OCC2CC2)c(-c2ccc(Cl)cc2)n1 |
| Molecular Formula | C22Cl1N2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.355 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 4.622 |
| Activity (Ki) in nM | 870.964 |
| Polar Surface Area (PSA) | 71.45 |
| 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 | 0.84265887 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 4.05 |
| Xlogp3 | 4.12 |
| Wlogp | 4.16 |
| Mlogp | 2.69 |
| Silicos-it log p | 4.34 |
| Consensus log p | 3.87 |
| Esol log s | -4.78 |
| Esol solubility (mg/ml) | 0.00671 |
| Esol solubility (mol/l) | 0.0000167 |
| Esol class | Moderately |
| Ali log s | -5.33 |
| Ali solubility (mg/ml) | 0.00189 |
| Ali solubility (mol/l) | 0.00000471 |
| Ali class | Moderately |
| Silicos-it logsw | -6.46 |
| Silicos-it solubility (mg/ml) | 0.000141 |
| Silicos-it solubility (mol/l) | 0.00000035 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.82 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.575 |
| Logd | 4.319 |
| Logp | 5.178 |
| F (20%) | 0.059 |
| F (30%) | 0.933 |
| Mdck | 1.55E-05 |
| Ppb | 0.9767 |
| Vdss | 1.749 |
| Fu | 0.0124 |
| Cyp1a2-inh | 0.562 |
| Cyp1a2-sub | 0.142 |
| Cyp2c19-inh | 0.766 |
| Cyp2c19-sub | 0.07 |
| Cl | 3.779 |
| T12 | 0.078 |
| H-ht | 0.534 |
| Dili | 0.802 |
| Roa | 0.88 |
| Fdamdd | 0.556 |
| Skinsen | 0.156 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.307 |
| Bcf | 2.262 |
| Igc50 | 4.989 |
| Lc50 | 5.338 |
| Lc50dm | 5.791 |
| Nr-ar | 0.175 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.431 |
| Nr-aromatase | 0.836 |
| Nr-er | 0.28 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.797 |
| Sr-are | 0.444 |
| Sr-atad5 | 0.068 |
| Sr-hse | 0.556 |
| Sr-mmp | 0.791 |
| Sr-p53 | 0.924 |
| Vol | 399.962 |
| Dense | 1 |
| Flex | 0.318 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.761 |
| Synth | 3.03 |
| Fsp3 | 0.455 |
| Mce-18 | 74.812 |
| Natural product-likeness | -0.81 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |