| General Information | |
|---|---|
| ZINC ID | ZINC000049112383 |
| Molecular Weight (Da) | 438 |
| SMILES | O=C1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21 |
| Molecular Formula | C25Cl2N1O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.634 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 30 |
| LogP | 7.387 |
| Activity (Ki) in nM | 8317.638 |
| Polar Surface Area (PSA) | 39.19 |
| 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 | 1.17 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 4.07 |
| Xlogp3 | 6.81 |
| Wlogp | 7.39 |
| Mlogp | 4.97 |
| Silicos-it log p | 7.32 |
| Consensus log p | 6.11 |
| Esol log s | -7.16 |
| Esol solubility (mg/ml) | 0.0000303 |
| Esol solubility (mol/l) | 6.92E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.44 |
| Ali solubility (mg/ml) | 0.0000159 |
| Ali solubility (mol/l) | 3.62E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.01 |
| Silicos-it solubility (mg/ml) | 4.25E-08 |
| Silicos-it solubility (mol/l) | 9.71E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.14 |
| 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 | 4.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.383 |
| Logd | 4.618 |
| Logp | 7.102 |
| F (20%) | 0.003 |
| F (30%) | 0.011 |
| Mdck | 8.53E-06 |
| Ppb | 1.0039 |
| Vdss | 0.646 |
| Fu | 0.0119 |
| Cyp1a2-inh | 0.415 |
| Cyp1a2-sub | 0.198 |
| Cyp2c19-inh | 0.609 |
| Cyp2c19-sub | 0.056 |
| Cl | 4.414 |
| T12 | 0.008 |
| H-ht | 0.638 |
| Dili | 0.931 |
| Roa | 0.59 |
| Fdamdd | 0.264 |
| Skinsen | 0.033 |
| Ec | 0.003 |
| Ei | 0.032 |
| Respiratory | 0.416 |
| Bcf | 3.517 |
| Igc50 | 5.453 |
| Lc50 | 7.482 |
| Lc50dm | 6.495 |
| Nr-ar | 0.101 |
| Nr-ar-lbd | 0.652 |
| Nr-ahr | 0.94 |
| Nr-aromatase | 0.577 |
| Nr-er | 0.612 |
| Nr-er-lbd | 0.605 |
| Nr-ppar-gamma | 0.285 |
| Sr-are | 0.895 |
| Sr-atad5 | 0.849 |
| Sr-hse | 0.596 |
| Sr-mmp | 0.901 |
| Sr-p53 | 0.877 |
| Vol | 430.809 |
| Dense | 1.015 |
| Flex | 0.067 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.419 |
| Synth | 3.015 |
| Fsp3 | 0.28 |
| Mce-18 | 92.812 |
| Natural product-likeness | -0.366 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |