| General Information | |
|---|---|
| ZINC ID | ZINC000096270880 |
| Molecular Weight (Da) | 326 |
| SMILES | COc1c(C)c(C)c2oc(=O)c(Cc3ccc(F)cc3)cc2c1C |
| Molecular Formula | C20F1O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.261 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 24 |
| LogP | 5.634 |
| Activity (Ki) in nM | 10000 |
| Polar Surface Area (PSA) | 39.44 |
| 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 | 0.90508765 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.55 |
| Xlogp3 | 5.01 |
| Wlogp | 4.88 |
| Mlogp | 4.04 |
| Silicos-it log p | 6.33 |
| Consensus log p | 4.76 |
| Esol log s | -5.32 |
| Esol solubility (mg/ml) | 0.00158 |
| Esol solubility (mol/l) | 0.00000484 |
| Esol class | Moderately |
| Ali log s | -5.58 |
| Ali solubility (mg/ml) | 0.000862 |
| Ali solubility (mol/l) | 0.00000264 |
| Ali class | Moderately |
| Silicos-it logsw | -8.08 |
| Silicos-it solubility (mg/ml) | 0.00000273 |
| Silicos-it solubility (mol/l) | 8.38E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.73 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.73 |
| Logd | 4.027 |
| Logp | 4.898 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 100.48% |
| Vdss | 0.308 |
| Fu | 0.68% |
| Cyp1a2-inh | 0.502 |
| Cyp1a2-sub | 0.944 |
| Cyp2c19-inh | 0.926 |
| Cyp2c19-sub | 0.587 |
| Cl | 7.186 |
| T12 | 0.1 |
| H-ht | 0.877 |
| Dili | 0.959 |
| Roa | 0.182 |
| Fdamdd | 0.65 |
| Skinsen | 0.191 |
| Ec | 0.003 |
| Ei | 0.385 |
| Respiratory | 0.141 |
| Bcf | 3.233 |
| Igc50 | 4.736 |
| Lc50 | 5.956 |
| Lc50dm | 6.746 |
| Nr-ar | 0.473 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.921 |
| Nr-aromatase | 0.849 |
| Nr-er | 0.143 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.04 |
| Sr-are | 0.607 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.459 |
| Sr-p53 | 0.044 |
| Vol | 340.153 |
| Dense | 0.959 |
| Flex | 0.167 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.667 |
| Synth | 2.368 |
| Fsp3 | 0.25 |
| Mce-18 | 19 |
| Natural product-likeness | 0.065 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |