| General Information | |
|---|---|
| ZINC ID | ZINC000028128818 |
| Molecular Weight (Da) | 460 |
| SMILES | O=C(NC1CCCCC1)c1cnc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1 |
| Molecular Formula | C24Cl3N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.707 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 7.204 |
| Activity (Ki) in nM | 208.93 |
| Polar Surface Area (PSA) | 41.99 |
| 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 | 1.17073833 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 4.24 |
| Xlogp3 | 7.11 |
| Wlogp | 7.44 |
| Mlogp | 5.24 |
| Silicos-it log p | 7.2 |
| Consensus log p | 6.24 |
| Esol log s | -7.28 |
| Esol solubility (mg/ml) | 0.0000239 |
| Esol solubility (mol/l) | 0.00000005 |
| Esol class | Poorly sol |
| Ali log s | -7.81 |
| Ali solubility (mg/ml) | 0.0000071 |
| Ali solubility (mol/l) | 1.55E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.21 |
| Silicos-it solubility (mg/ml) | 2.84E-08 |
| Silicos-it solubility (mol/l) | 6.18E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.06 |
| 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 | 3.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.461 |
| Logd | 4.142 |
| Logp | 6.697 |
| F (20%) | 0.019 |
| F (30%) | 0.933 |
| Mdck | - |
| Ppb | 100.25% |
| Vdss | 2.248 |
| Fu | 1.05% |
| Cyp1a2-inh | 0.639 |
| Cyp1a2-sub | 0.204 |
| Cyp2c19-inh | 0.769 |
| Cyp2c19-sub | 0.063 |
| Cl | 3.368 |
| T12 | 0.015 |
| H-ht | 0.348 |
| Dili | 0.936 |
| Roa | 0.739 |
| Fdamdd | 0.495 |
| Skinsen | 0.089 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.042 |
| Bcf | 3.437 |
| Igc50 | 5.368 |
| Lc50 | 6.54 |
| Lc50dm | 6.156 |
| Nr-ar | 0.029 |
| Nr-ar-lbd | 0.082 |
| Nr-ahr | 0.772 |
| Nr-aromatase | 0.83 |
| Nr-er | 0.56 |
| Nr-er-lbd | 0.089 |
| Nr-ppar-gamma | 0.935 |
| Sr-are | 0.91 |
| Sr-atad5 | 0.665 |
| Sr-hse | 0.787 |
| Sr-mmp | 0.94 |
| Sr-p53 | 0.936 |
| Vol | 439.487 |
| Dense | 1.042 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.44 |
| Synth | 2.161 |
| Fsp3 | 0.25 |
| Mce-18 | 52.8 |
| Natural product-likeness | -1.053 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |