| General Information | |
|---|---|
| ZINC ID | ZINC000095578707 |
| Molecular Weight (Da) | 375 |
| SMILES | COc1cccc(Cc2cc3c(OC)cc(Br)cc3oc2=O)c1 |
| Molecular Formula | C18Br1O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 90.007 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 4.702 |
| Activity (Ki) in nM | 2454.709 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.8942697 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.57 |
| Xlogp3 | 4.47 |
| Wlogp | 4.16 |
| Mlogp | 3.24 |
| Silicos-it log p | 5.09 |
| Consensus log p | 4.11 |
| Esol log s | -5.23 |
| Esol solubility (mg/ml) | 2.19E-03 |
| Esol solubility (mol/l) | 5.85E-06 |
| Esol class | Moderately |
| Ali log s | -5.21 |
| Ali solubility (mg/ml) | 2.30E-03 |
| Ali solubility (mol/l) | 6.14E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.58 |
| Silicos-it solubility (mg/ml) | 9.80E-06 |
| Silicos-it solubility (mol/l) | 2.61E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.42 |
| 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 | 2 |
| Synthetic accessibility | 3.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.48 |
| Logd | 3.662 |
| Logp | 4.347 |
| F (20%) | 0.002 |
| F (30%) | 0.05 |
| Mdck | 1.87E-05 |
| Ppb | 0.9969 |
| Vdss | 0.42 |
| Fu | 0.012 |
| Cyp1a2-inh | 0.923 |
| Cyp1a2-sub | 0.944 |
| Cyp2c19-inh | 0.974 |
| Cyp2c19-sub | 0.552 |
| Cl | 3.375 |
| T12 | 0.233 |
| H-ht | 0.354 |
| Dili | 0.938 |
| Roa | 0.272 |
| Fdamdd | 0.907 |
| Skinsen | 0.114 |
| Ec | 0.004 |
| Ei | 0.421 |
| Respiratory | 0.052 |
| Bcf | 3.199 |
| Igc50 | 4.968 |
| Lc50 | 5.851 |
| Lc50dm | 6.69 |
| Nr-ar | 0.143 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.797 |
| Nr-aromatase | 0.13 |
| Nr-er | 0.37 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.028 |
| Sr-are | 0.24 |
| Sr-atad5 | 0.292 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.457 |
| Sr-p53 | 0.704 |
| Vol | 327.568 |
| Dense | 1.142 |
| Flex | 18 |
| Nstereo | 0.222 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.643 |
| Fsp3 | 2.226 |
| Mce-18 | 0.167 |
| Natural product-likeness | 17 |
| Alarm nmr | 0.166 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |