| General Information | |
|---|---|
| ZINC ID | ZINC000299858771 |
| Molecular Weight (Da) | 447 |
| SMILES | COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1Cl |
| Molecular Formula | C23Cl2N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.108 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 5.228 |
| Activity (Ki) in nM | 4786.3 |
| Polar Surface Area (PSA) | 43.7 |
| 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 | 0.80096221 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.35 |
| Ilogp | 4.18 |
| Xlogp3 | 5.36 |
| Wlogp | 4.45 |
| Mlogp | 3.9 |
| Silicos-it log p | 5.43 |
| Consensus log p | 4.67 |
| Esol log s | -5.96 |
| Esol solubility (mg/ml) | 0.000486 |
| Esol solubility (mol/l) | 0.00000109 |
| Esol class | Moderately |
| Ali log s | -6.03 |
| Ali solubility (mg/ml) | 0.000417 |
| Ali solubility (mol/l) | 0.00000093 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.54 |
| Silicos-it solubility (mg/ml) | 0.0000128 |
| Silicos-it solubility (mol/l) | 2.86E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.22 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.972 |
| Logd | 3.694 |
| Logp | 5.056 |
| F (20%) | 0.005 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 96.65% |
| Vdss | 1.413 |
| Fu | 3.05% |
| Cyp1a2-inh | 0.622 |
| Cyp1a2-sub | 0.948 |
| Cyp2c19-inh | 0.77 |
| Cyp2c19-sub | 0.823 |
| Cl | 5.129 |
| T12 | 0.035 |
| H-ht | 0.425 |
| Dili | 0.868 |
| Roa | 0.572 |
| Fdamdd | 0.856 |
| Skinsen | 0.073 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.599 |
| Bcf | 2.309 |
| Igc50 | 4.716 |
| Lc50 | 6.312 |
| Lc50dm | 5.942 |
| Nr-ar | 0.083 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.751 |
| Nr-aromatase | 0.844 |
| Nr-er | 0.42 |
| Nr-er-lbd | 0.375 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.667 |
| Sr-atad5 | 0.054 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.118 |
| Sr-p53 | 0.688 |
| Vol | 429.833 |
| Dense | 1.038 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.562 |
| Synth | 2.383 |
| Fsp3 | 0.348 |
| Mce-18 | 51.935 |
| Natural product-likeness | -1.275 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |