| General Information | |
|---|---|
| ZINC ID | ZINC000002039408 |
| Molecular Weight (Da) | 372 |
| SMILES | COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 |
| Molecular Formula | C20Cl1N1O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.009 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 4.371 |
| Activity (Ki) in nM | 3981.072 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 1.01554453 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.2 |
| Ilogp | 3.57 |
| Xlogp3 | 4.6 |
| Wlogp | 4.02 |
| Mlogp | 3.52 |
| Silicos-it log p | 4.45 |
| Consensus log p | 4.03 |
| Esol log s | -5.07 |
| Esol solubility (mg/ml) | 3.13E-03 |
| Esol solubility (mol/l) | 8.43E-06 |
| Esol class | Moderately |
| Ali log s | -5.53 |
| Ali solubility (mg/ml) | 1.09E-03 |
| Ali solubility (mol/l) | 2.93E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.48 |
| Silicos-it solubility (mg/ml) | 1.23E-04 |
| Silicos-it solubility (mol/l) | 3.30E-07 |
| 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 | 2.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.105 |
| Logd | 3.488 |
| Logp | 4.485 |
| F (20%) | 0.003 |
| F (30%) | 0.148 |
| Mdck | 2.25E-05 |
| Ppb | 0.9726 |
| Vdss | 0.476 |
| Fu | 0.0171 |
| Cyp1a2-inh | 0.934 |
| Cyp1a2-sub | 0.946 |
| Cyp2c19-inh | 0.946 |
| Cyp2c19-sub | 0.681 |
| Cl | 3.875 |
| T12 | 0.442 |
| H-ht | 0.59 |
| Dili | 0.951 |
| Roa | 0.929 |
| Fdamdd | 0.926 |
| Skinsen | 0.078 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.328 |
| Bcf | 1.807 |
| Igc50 | 4.814 |
| Lc50 | 6.084 |
| Lc50dm | 6.332 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.658 |
| Nr-aromatase | 0.564 |
| Nr-er | 0.361 |
| Nr-er-lbd | 0.338 |
| Nr-ppar-gamma | 0.589 |
| Sr-are | 0.343 |
| Sr-atad5 | 0.305 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.204 |
| Sr-p53 | 0.707 |
| Vol | 366.447 |
| Dense | 1.013 |
| Flex | 18 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.65 |
| Fsp3 | 2.117 |
| Mce-18 | 0.2 |
| Natural product-likeness | 19 |
| Alarm nmr | -0.787 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |