| General Information | |
|---|---|
| ZINC ID | ZINC000028706550 |
| Molecular Weight (Da) | 429 |
| SMILES | COc1ccc(-c2c(C)c3c(n2-c2ccccc2C)CCN(C2CCCCC2)C3=O)cc1 |
| Molecular Formula | C28N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.367 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 6.734 |
| Activity (Ki) in nM | 21.8776 |
| Polar Surface Area (PSA) | 34.47 |
| 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 | 1.042 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.39 |
| Ilogp | 4.59 |
| Xlogp3 | 6.02 |
| Wlogp | 5.72 |
| Mlogp | 4.36 |
| Silicos-it log p | 5.8 |
| Consensus log p | 5.3 |
| Esol log s | -6.42 |
| Esol solubility (mg/ml) | 0.000163 |
| Esol solubility (mol/l) | 0.00000038 |
| Esol class | Poorly sol |
| Ali log s | -6.52 |
| Ali solubility (mg/ml) | 0.000129 |
| Ali solubility (mol/l) | 0.0000003 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.11 |
| Silicos-it solubility (mg/ml) | 0.00000336 |
| Silicos-it solubility (mol/l) | 7.83E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.64 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.557 |
| Logd | 4.501 |
| Logp | 5.769 |
| F (20%) | 0.049 |
| F (30%) | 0.127 |
| Mdck | - |
| Ppb | 98.04% |
| Vdss | 0.69 |
| Fu | 1.05% |
| Cyp1a2-inh | 0.12 |
| Cyp1a2-sub | 0.959 |
| Cyp2c19-inh | 0.848 |
| Cyp2c19-sub | 0.846 |
| Cl | 3.908 |
| T12 | 0.061 |
| H-ht | 0.888 |
| Dili | 0.89 |
| Roa | 0.835 |
| Fdamdd | 0.87 |
| Skinsen | 0.128 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.74 |
| Bcf | 2.159 |
| Igc50 | 5.084 |
| Lc50 | 5.907 |
| Lc50dm | 5.912 |
| Nr-ar | 0.584 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.251 |
| Nr-aromatase | 0.858 |
| Nr-er | 0.427 |
| Nr-er-lbd | 0.028 |
| Nr-ppar-gamma | 0.038 |
| Sr-are | 0.715 |
| Sr-atad5 | 0.035 |
| Sr-hse | 0.028 |
| Sr-mmp | 0.589 |
| Sr-p53 | 0.351 |
| Vol | 465.908 |
| Dense | 0.919 |
| Flex | 0.138 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.503 |
| Synth | 2.466 |
| Fsp3 | 0.393 |
| Mce-18 | 65.077 |
| Natural product-likeness | -0.565 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |