| General Information | |
|---|---|
| ZINC ID | ZINC000040893687 |
| Molecular Weight (Da) | 294 |
| SMILES | COc1cc(C)cc2oc(=O)c(Cc3ccc(C)cc3)cc12 |
| Molecular Formula | C19O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 86.003 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 22 |
| LogP | 4.942 |
| Activity (Ki) in nM | 4786.301 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.92020499 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.45 |
| Xlogp3 | 4.54 |
| Wlogp | 4.01 |
| Mlogp | 3.44 |
| Silicos-it log p | 5.4 |
| Consensus log p | 4.17 |
| Esol log s | -4.87 |
| Esol solubility (mg/ml) | 0.00401 |
| Esol solubility (mol/l) | 0.0000136 |
| Esol class | Moderately |
| Ali log s | -5.09 |
| Ali solubility (mg/ml) | 0.00239 |
| Ali solubility (mol/l) | 0.00000812 |
| Ali class | Moderately |
| Silicos-it logsw | -7.43 |
| Silicos-it solubility (mg/ml) | 0.000011 |
| Silicos-it solubility (mol/l) | 3.74E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.87 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.214 |
| Logd | 3.867 |
| Logp | 4.443 |
| F (20%) | 0.009 |
| F (30%) | 0.883 |
| Mdck | 1.87E-05 |
| Ppb | 0.9936 |
| Vdss | 0.363 |
| Fu | 0.0085 |
| Cyp1a2-inh | 0.651 |
| Cyp1a2-sub | 0.957 |
| Cyp2c19-inh | 0.953 |
| Cyp2c19-sub | 0.763 |
| Cl | 6.575 |
| T12 | 0.248 |
| H-ht | 0.547 |
| Dili | 0.935 |
| Roa | 0.089 |
| Fdamdd | 0.553 |
| Skinsen | 0.102 |
| Ec | 0.004 |
| Ei | 0.441 |
| Respiratory | 0.034 |
| Bcf | 2.966 |
| Igc50 | 4.733 |
| Lc50 | 5.139 |
| Lc50dm | 5.801 |
| Nr-ar | 0.219 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.632 |
| Nr-aromatase | 0.045 |
| Nr-er | 0.434 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.044 |
| Sr-are | 0.114 |
| Sr-atad5 | 0.242 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.2 |
| Sr-p53 | 0.085 |
| Vol | 316.79 |
| Dense | 0.928 |
| Flex | 0.167 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.685 |
| Synth | 2.083 |
| Fsp3 | 0.211 |
| Mce-18 | 17 |
| Natural product-likeness | 0.265 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |