| General Information | |
|---|---|
| ZINC ID | ZINC000140432887 |
| Molecular Weight (Da) | 496 |
| SMILES | Cc1ccc2c(c1)oc1c(C(=O)N[C@@H]3C(C)(C)[C@H]4CC[C@@]3(C)C4)nn(-c3ccc(Cl)cc3Cl)c12 |
| Molecular Formula | C27Cl2N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.979 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 34 |
| LogP | 7.347 |
| Activity (Ki) in nM | 2.512 |
| Polar Surface Area (PSA) | 60.06 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.0422101 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.41 |
| Ilogp | 0 |
| Xlogp3 | 7.92 |
| Wlogp | 7.33 |
| Mlogp | 5.5 |
| Silicos-it log p | 6.35 |
| Consensus log p | 5.42 |
| Esol log s | -8.04 |
| Esol solubility (mg/ml) | 0.00000458 |
| Esol solubility (mol/l) | 9.22E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.03 |
| Ali solubility (mg/ml) | 0.00000046 |
| Ali solubility (mol/l) | 9.31E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.55 |
| Silicos-it solubility (mg/ml) | 0.00000013 |
| Silicos-it solubility (mol/l) | 2.79E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.71 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 5.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -8.023 |
| Logd | 5.523 |
| Logp | 7.403 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 1.08E-05 |
| Ppb | 0.9887 |
| Vdss | 0.676 |
| Fu | 0.0159 |
| Cyp1a2-inh | 0.166 |
| Cyp1a2-sub | 0.776 |
| Cyp2c19-inh | 0.844 |
| Cyp2c19-sub | 0.768 |
| Cl | 5.625 |
| T12 | 0.032 |
| H-ht | 0.931 |
| Dili | 0.96 |
| Roa | 0.831 |
| Fdamdd | 0.959 |
| Skinsen | 0.247 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.94 |
| Bcf | 2.261 |
| Igc50 | 5.146 |
| Lc50 | 6.193 |
| Lc50dm | 6.391 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.115 |
| Nr-ahr | 0.482 |
| Nr-aromatase | 0.913 |
| Nr-er | 0.718 |
| Nr-er-lbd | 0.424 |
| Nr-ppar-gamma | 0.938 |
| Sr-are | 0.88 |
| Sr-atad5 | 0.397 |
| Sr-hse | 0.223 |
| Sr-mmp | 0.925 |
| Sr-p53 | 0.899 |
| Vol | 481.474 |
| Dense | 1.028 |
| Flex | 0.138 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.323 |
| Synth | 4.526 |
| Fsp3 | 0.407 |
| Mce-18 | 124.632 |
| Natural product-likeness | -0.323 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |