| General Information | |
|---|---|
| ZINC ID | ZINC000096270878 |
| Molecular Weight (Da) | 308 |
| SMILES | Cc1ccccc1Cc1cc2c(C)c(O)c(C)c(C)c2oc1=O |
| Molecular Formula | C20O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.316 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 23 |
| LogP | 5.663 |
| Activity (Ki) in nM | 1548.817 |
| Polar Surface Area (PSA) | 50.44 |
| 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 | 0.99014335 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.16 |
| Xlogp3 | 4.94 |
| Wlogp | 4.32 |
| Mlogp | 3.66 |
| Silicos-it log p | 5.9 |
| Consensus log p | 4.4 |
| Esol log s | -5.25 |
| Esol solubility (mg/ml) | 1.75E-03 |
| Esol solubility (mol/l) | 5.66E-06 |
| Esol class | Moderately |
| Ali log s | -5.74 |
| Ali solubility (mg/ml) | 5.65E-04 |
| Ali solubility (mol/l) | 1.83E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.49 |
| Silicos-it solubility (mg/ml) | 9.93E-06 |
| Silicos-it solubility (mol/l) | 3.22E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.67 |
| 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 | 3.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.324 |
| Logd | 3.716 |
| Logp | 4.721 |
| F (20%) | 0.006 |
| F (30%) | 0.341 |
| Mdck | 3.17E-05 |
| Ppb | 1.0053 |
| Vdss | 0.367 |
| Fu | 0.0071 |
| Cyp1a2-inh | 0.682 |
| Cyp1a2-sub | 0.945 |
| Cyp2c19-inh | 0.912 |
| Cyp2c19-sub | 0.52 |
| Cl | 7.045 |
| T12 | 0.294 |
| H-ht | 0.848 |
| Dili | 0.967 |
| Roa | 0.377 |
| Fdamdd | 0.891 |
| Skinsen | 0.547 |
| Ec | 0.004 |
| Ei | 0.904 |
| Respiratory | 0.067 |
| Bcf | 2.172 |
| Igc50 | 5.005 |
| Lc50 | 5.287 |
| Lc50dm | 5.897 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.933 |
| Nr-aromatase | 0.871 |
| Nr-er | 0.527 |
| Nr-er-lbd | 0.27 |
| Nr-ppar-gamma | 0.635 |
| Sr-are | 0.591 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.888 |
| Sr-p53 | 0.672 |
| Vol | 334.086 |
| Dense | 0.922 |
| Flex | 18 |
| Nstereo | 0.111 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.717 |
| Fsp3 | 2.433 |
| Mce-18 | 0.25 |
| Natural product-likeness | 19 |
| Alarm nmr | 0.445 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |