| General Information | |
|---|---|
| ZINC ID | ZINC000028902944 |
| Molecular Weight (Da) | 418 |
| SMILES | CC(C)Oc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)cc1C#N |
| Molecular Formula | C21Cl3N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.896 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 7.268 |
| Activity (Ki) in nM | 851.138 |
| Polar Surface Area (PSA) | 45.91 |
| 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 | 1.052 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.14 |
| Ilogp | 4.01 |
| Xlogp3 | 6.85 |
| Wlogp | 7.03 |
| Mlogp | 4.63 |
| Silicos-it log p | 7.07 |
| Consensus log p | 5.92 |
| Esol log s | -6.97 |
| Esol solubility (mg/ml) | 0.0000443 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -7.62 |
| Ali solubility (mg/ml) | 0.00000994 |
| Ali solubility (mol/l) | 2.38E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.46 |
| Silicos-it solubility (mg/ml) | 0.00000014 |
| Silicos-it solubility (mol/l) | 3.44E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.98 |
| 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 | 3.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.336 |
| Logd | 4.581 |
| Logp | 6.648 |
| F (20%) | 0.002 |
| F (30%) | 0.253 |
| Mdck | 1.15E-05 |
| Ppb | 1.0218 |
| Vdss | 0.75 |
| Fu | 0.0072 |
| Cyp1a2-inh | 0.871 |
| Cyp1a2-sub | 0.21 |
| Cyp2c19-inh | 0.823 |
| Cyp2c19-sub | 0.06 |
| Cl | 6.847 |
| T12 | 0.021 |
| H-ht | 0.651 |
| Dili | 0.947 |
| Roa | 0.068 |
| Fdamdd | 0.46 |
| Skinsen | 0.022 |
| Ec | 0.003 |
| Ei | 0.099 |
| Respiratory | 0.015 |
| Bcf | 4.226 |
| Igc50 | 5.249 |
| Lc50 | 7.212 |
| Lc50dm | 6.612 |
| Nr-ar | 0.164 |
| Nr-ar-lbd | 0.55 |
| Nr-ahr | 0.875 |
| Nr-aromatase | 0.769 |
| Nr-er | 0.381 |
| Nr-er-lbd | 0.718 |
| Nr-ppar-gamma | 0.092 |
| Sr-are | 0.903 |
| Sr-atad5 | 0.113 |
| Sr-hse | 0.612 |
| Sr-mmp | 0.923 |
| Sr-p53 | 0.935 |
| Vol | 393.519 |
| Dense | 1.057 |
| Flex | 0.211 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.457 |
| Synth | 2.346 |
| Fsp3 | 0.143 |
| Mce-18 | 19 |
| Natural product-likeness | -1.207 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |