| General Information | |
|---|---|
| ZINC ID | ZINC000040895925 |
| Molecular Weight (Da) | 310 |
| SMILES | COc1cccc(Cc2cc3c(OC)cc(C)cc3oc2=O)c1 |
| Molecular Formula | C19O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 87.425 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 4.439 |
| Activity (Ki) in nM | 3388.442 |
| Polar Surface Area (PSA) | 48.67 |
| 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 | 0.88798934 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.45 |
| Xlogp3 | 4.15 |
| Wlogp | 3.71 |
| Mlogp | 2.85 |
| Silicos-it log p | 4.93 |
| Consensus log p | 3.82 |
| Esol log s | -4.63 |
| Esol solubility (mg/ml) | 0.00728 |
| Esol solubility (mol/l) | 0.0000235 |
| Esol class | Moderately |
| Ali log s | -4.88 |
| Ali solubility (mg/ml) | 0.00409 |
| Ali solubility (mol/l) | 0.0000132 |
| Ali class | Moderately |
| Silicos-it logsw | -7.16 |
| Silicos-it solubility (mg/ml) | 0.0000215 |
| Silicos-it solubility (mol/l) | 6.92E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.25 |
| 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 | 3.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.808 |
| Logd | 3.687 |
| Logp | 3.929 |
| F (20%) | 0.004 |
| F (30%) | 0.869 |
| Mdck | 1.95E-05 |
| Ppb | 0.9877 |
| Vdss | 0.371 |
| Fu | 0.0206 |
| Cyp1a2-inh | 0.796 |
| Cyp1a2-sub | 0.956 |
| Cyp2c19-inh | 0.965 |
| Cyp2c19-sub | 0.771 |
| Cl | 8.473 |
| T12 | 0.343 |
| H-ht | 0.565 |
| Dili | 0.934 |
| Roa | 0.073 |
| Fdamdd | 0.739 |
| Skinsen | 0.14 |
| Ec | 0.004 |
| Ei | 0.36 |
| Respiratory | 0.05 |
| Bcf | 2.954 |
| Igc50 | 4.738 |
| Lc50 | 5.15 |
| Lc50dm | 6.069 |
| Nr-ar | 0.121 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.729 |
| Nr-aromatase | 0.075 |
| Nr-er | 0.492 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.027 |
| Sr-are | 0.198 |
| Sr-atad5 | 0.341 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.213 |
| Sr-p53 | 0.241 |
| Vol | 325.58 |
| Dense | 0.953 |
| Flex | 0.222 |
| 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 | 0.689 |
| Synth | 2.132 |
| Fsp3 | 0.211 |
| Mce-18 | 17 |
| Natural product-likeness | 0.197 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |