| General Information | |
|---|---|
| ZINC ID | ZINC000028902957 |
| Molecular Weight (Da) | 460 |
| SMILES | N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OC[C@@H]1CCOC1 |
| Molecular Formula | C23Cl3N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.324 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 6.511 |
| Activity (Ki) in nM | 426.58 |
| Polar Surface Area (PSA) | 55.14 |
| 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 | 0.862 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 4.18 |
| Xlogp3 | 6.29 |
| Wlogp | 6.66 |
| Mlogp | 4.19 |
| Silicos-it log p | 7.14 |
| Consensus log p | 5.69 |
| Esol log s | -6.77 |
| Esol solubility (mg/ml) | 0.0000786 |
| Esol solubility (mol/l) | 0.00000017 |
| Esol class | Poorly sol |
| Ali log s | -7.24 |
| Ali solubility (mg/ml) | 0.0000267 |
| Ali solubility (mol/l) | 0.00000005 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.62 |
| Silicos-it solubility (mg/ml) | 0.00000011 |
| Silicos-it solubility (mol/l) | 2.39E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.64 |
| 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 | 3.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.429 |
| Logd | 4.288 |
| Logp | 6.566 |
| F (20%) | 0.003 |
| F (30%) | 0.045 |
| Mdck | 1.05E-05 |
| Ppb | 1.0186 |
| Vdss | 0.58 |
| Fu | 0.0082 |
| Cyp1a2-inh | 0.933 |
| Cyp1a2-sub | 0.189 |
| Cyp2c19-inh | 0.793 |
| Cyp2c19-sub | 0.06 |
| Cl | 7.474 |
| T12 | 0.023 |
| H-ht | 0.938 |
| Dili | 0.95 |
| Roa | 0.626 |
| Fdamdd | 0.922 |
| Skinsen | 0.224 |
| Ec | 0.003 |
| Ei | 0.297 |
| Respiratory | 0.047 |
| Bcf | 4.106 |
| Igc50 | 5.525 |
| Lc50 | 7.147 |
| Lc50dm | 6.675 |
| Nr-ar | 0.036 |
| Nr-ar-lbd | 0.671 |
| Nr-ahr | 0.901 |
| Nr-aromatase | 0.842 |
| Nr-er | 0.29 |
| Nr-er-lbd | 0.303 |
| Nr-ppar-gamma | 0.028 |
| Sr-are | 0.898 |
| Sr-atad5 | 0.276 |
| Sr-hse | 0.641 |
| Sr-mmp | 0.866 |
| Sr-p53 | 0.951 |
| Vol | 428.344 |
| Dense | 1.069 |
| Flex | 0.208 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.428 |
| Synth | 2.979 |
| Fsp3 | 0.217 |
| Mce-18 | 72.286 |
| Natural product-likeness | -0.917 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |