| General Information | |
|---|---|
| ZINC ID | ZINC000049785152 |
| Molecular Weight (Da) | 511 |
| SMILES | C[C@@H](O)C(=O)N[C@@H]1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21 |
| Molecular Formula | C28Cl2N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.77 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 35 |
| LogP | 6.563 |
| Activity (Ki) in nM | 3388.442 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.057 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.55 |
| Xlogp3 | 6.36 |
| Wlogp | 6.42 |
| Mlogp | 4.28 |
| Silicos-it log p | 6.5 |
| Consensus log p | 5.42 |
| Esol log s | -7.07 |
| Esol solubility (mg/ml) | 0.0000437 |
| Esol solubility (mol/l) | 8.54E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.65 |
| Ali solubility (mg/ml) | 0.0000114 |
| Ali solubility (mol/l) | 2.23E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.68 |
| Silicos-it solubility (mg/ml) | 0.0000001 |
| Silicos-it solubility (mol/l) | 2.10E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.9 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.729 |
| Logd | 4.591 |
| Logp | 6.318 |
| F (20%) | 0.004 |
| F (30%) | 0.053 |
| Mdck | 1.05E-05 |
| Ppb | 0.9961 |
| Vdss | 0.591 |
| Fu | 0.0097 |
| Cyp1a2-inh | 0.282 |
| Cyp1a2-sub | 0.78 |
| Cyp2c19-inh | 0.646 |
| Cyp2c19-sub | 0.066 |
| Cl | 2.638 |
| T12 | 0.021 |
| H-ht | 0.981 |
| Dili | 0.921 |
| Roa | 0.041 |
| Fdamdd | 0.98 |
| Skinsen | 0.052 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.535 |
| Bcf | 3.449 |
| Igc50 | 5.312 |
| Lc50 | 7.395 |
| Lc50dm | 6.784 |
| Nr-ar | 0.044 |
| Nr-ar-lbd | 0.032 |
| Nr-ahr | 0.902 |
| Nr-aromatase | 0.892 |
| Nr-er | 0.381 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.604 |
| Sr-are | 0.833 |
| Sr-atad5 | 0.042 |
| Sr-hse | 0.255 |
| Sr-mmp | 0.916 |
| Sr-p53 | 0.94 |
| Vol | 502.483 |
| Dense | 1.015 |
| Flex | 0.167 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.371 |
| Synth | 4.101 |
| Fsp3 | 0.357 |
| Mce-18 | 128.211 |
| Natural product-likeness | -0.075 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |