| General Information | |
|---|---|
| ZINC ID | ZINC000040894078 |
| Molecular Weight (Da) | 315 |
| SMILES | COc1cc(C)cc2oc(=O)c(Cc3ccccc3Cl)cc12 |
| Molecular Formula | C18Cl1O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 85.767 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 22 |
| LogP | 5.12 |
| Activity (Ki) in nM | 977.237 |
| 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 | 0.96863371 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.43 |
| Xlogp3 | 4.8 |
| Wlogp | 4.35 |
| Mlogp | 3.71 |
| Silicos-it log p | 5.52 |
| Consensus log p | 4.36 |
| Esol log s | -5.16 |
| Esol solubility (mg/ml) | 0.0022 |
| Esol solubility (mol/l) | 0.00000699 |
| Esol class | Moderately |
| Ali log s | -5.36 |
| Ali solubility (mg/ml) | 0.00137 |
| Ali solubility (mol/l) | 0.00000436 |
| Ali class | Moderately |
| Silicos-it logsw | -7.65 |
| Silicos-it solubility (mg/ml) | 0.00000711 |
| Silicos-it solubility (mol/l) | 2.26E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.81 |
| 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 | 3.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.356 |
| Logd | 3.888 |
| Logp | 4.671 |
| F (20%) | 0.003 |
| F (30%) | 0.056 |
| Mdck | - |
| Ppb | 100.08% |
| Vdss | 0.321 |
| Fu | 0.74% |
| Cyp1a2-inh | 0.904 |
| Cyp1a2-sub | 0.953 |
| Cyp2c19-inh | 0.97 |
| Cyp2c19-sub | 0.43 |
| Cl | 5.53 |
| T12 | 0.189 |
| H-ht | 0.518 |
| Dili | 0.942 |
| Roa | 0.154 |
| Fdamdd | 0.7 |
| Skinsen | 0.091 |
| Ec | 0.004 |
| Ei | 0.483 |
| Respiratory | 0.081 |
| Bcf | 2.993 |
| Igc50 | 4.906 |
| Lc50 | 5.306 |
| Lc50dm | 5.717 |
| Nr-ar | 0.334 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.786 |
| Nr-aromatase | 0.158 |
| Nr-er | 0.465 |
| Nr-er-lbd | 0.039 |
| Nr-ppar-gamma | 0.159 |
| Sr-are | 0.13 |
| Sr-atad5 | 0.327 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.316 |
| Sr-p53 | 0.489 |
| Vol | 314.705 |
| Dense | 0.998 |
| 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 | 0.674 |
| Synth | 2.166 |
| Fsp3 | 0.167 |
| Mce-18 | 17 |
| Natural product-likeness | -0.105 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |