| General Information | |
|---|---|
| ZINC ID | ZINC000026377669 |
| Molecular Weight (Da) | 372 |
| SMILES | COC(=O)Cc1c(C)n(C(=O)c2ccccc2Cl)c2ccc(OC)cc12 |
| Molecular Formula | C20Cl1N1O4 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.009 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 4.371 |
| Activity (Ki) in nM | 398.107 |
| Polar Surface Area (PSA) | 57.53 |
| 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 | 0.91187512 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.2 |
| Ilogp | 3.39 |
| Xlogp3 | 4.6 |
| Wlogp | 4.02 |
| Mlogp | 3.52 |
| Silicos-it log p | 4.45 |
| Consensus log p | 4 |
| Esol log s | -5.07 |
| Esol solubility (mg/ml) | 0.00313 |
| Esol solubility (mol/l) | 0.00000843 |
| Esol class | Moderately |
| Ali log s | -5.53 |
| Ali solubility (mg/ml) | 0.00109 |
| Ali solubility (mol/l) | 0.00000293 |
| Ali class | Moderately |
| Silicos-it logsw | -6.48 |
| Silicos-it solubility (mg/ml) | 0.000123 |
| Silicos-it solubility (mol/l) | 0.00000033 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.3 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.895 |
| Logd | 3.364 |
| Logp | 4.02 |
| F (20%) | 0.004 |
| F (30%) | 0.124 |
| Mdck | 2.58E-05 |
| Ppb | 0.9691 |
| Vdss | 0.465 |
| Fu | 0.0189 |
| Cyp1a2-inh | 0.914 |
| Cyp1a2-sub | 0.943 |
| Cyp2c19-inh | 0.961 |
| Cyp2c19-sub | 0.791 |
| Cl | 4.704 |
| T12 | 0.443 |
| H-ht | 0.671 |
| Dili | 0.946 |
| Roa | 0.944 |
| Fdamdd | 0.926 |
| Skinsen | 0.072 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.353 |
| Bcf | 1.914 |
| Igc50 | 4.8 |
| Lc50 | 6.103 |
| Lc50dm | 6.187 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.631 |
| Nr-aromatase | 0.556 |
| Nr-er | 0.242 |
| Nr-er-lbd | 0.412 |
| Nr-ppar-gamma | 0.63 |
| Sr-are | 0.264 |
| Sr-atad5 | 0.318 |
| Sr-hse | 0.039 |
| Sr-mmp | 0.198 |
| Sr-p53 | 0.61 |
| Vol | 366.447 |
| Dense | 1.013 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.65 |
| Synth | 2.169 |
| Fsp3 | 0.2 |
| Mce-18 | 19 |
| Natural product-likeness | -0.857 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |