| General Information | |
|---|---|
| ZINC ID | ZINC000058592144 |
| Molecular Weight (Da) | 441 |
| SMILES | Cn1cc(Cc2cccc(-c3cccc4c3OCO4)c2)c2cc(NC(=O)C(C)(C)C)ccc21 |
| Molecular Formula | C28N2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.347 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 6.03 |
| Activity (Ki) in nM | 37.1535 |
| Polar Surface Area (PSA) | 52.49 |
| 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 | 1.041 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.81 |
| Xlogp3 | 5.94 |
| Wlogp | 5.96 |
| Mlogp | 4.02 |
| Silicos-it log p | 5.83 |
| Consensus log p | 5.11 |
| Esol log s | -6.39 |
| Esol solubility (mg/ml) | 0.00018 |
| Esol solubility (mol/l) | 0.0000004 |
| Esol class | Poorly sol |
| Ali log s | -6.82 |
| Ali solubility (mg/ml) | 0.0000671 |
| Ali solubility (mol/l) | 0.00000015 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.13 |
| Silicos-it solubility (mg/ml) | 0.00000032 |
| Silicos-it solubility (mol/l) | 7.38E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.77 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.116 |
| Logd | 4.396 |
| Logp | 6.322 |
| F (20%) | 0.006 |
| F (30%) | 0.373 |
| Mdck | - |
| Ppb | 99.07% |
| Vdss | 1.559 |
| Fu | 0.65% |
| Cyp1a2-inh | 0.701 |
| Cyp1a2-sub | 0.243 |
| Cyp2c19-inh | 0.912 |
| Cyp2c19-sub | 0.072 |
| Cl | 11.135 |
| T12 | 0.078 |
| H-ht | 0.562 |
| Dili | 0.897 |
| Roa | 0.059 |
| Fdamdd | 0.923 |
| Skinsen | 0.247 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.691 |
| Bcf | 3.079 |
| Igc50 | 4.849 |
| Lc50 | 6.514 |
| Lc50dm | 6.345 |
| Nr-ar | 0.106 |
| Nr-ar-lbd | 0.044 |
| Nr-ahr | 0.944 |
| Nr-aromatase | 0.593 |
| Nr-er | 0.858 |
| Nr-er-lbd | 0.813 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.847 |
| Sr-atad5 | 0.05 |
| Sr-hse | 0.066 |
| Sr-mmp | 0.927 |
| Sr-p53 | 0.639 |
| Vol | 469.425 |
| Dense | 0.938 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.414 |
| Synth | 2.546 |
| Fsp3 | 0.25 |
| Mce-18 | 59.657 |
| Natural product-likeness | -0.608 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |