| General Information | |
|---|---|
| ZINC ID | ZINC000028900241 |
| Molecular Weight (Da) | 422 |
| SMILES | Cc1ccc(-c2ncc(C(=O)NCCCc3ccccc3)nc2-c2ccc(C)cc2)cc1 |
| Molecular Formula | C28N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.429 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 6.392 |
| Activity (Ki) in nM | 18.197 |
| Polar Surface Area (PSA) | 54.88 |
| 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 | 0.968 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.18 |
| Ilogp | 4.54 |
| Xlogp3 | 5.76 |
| Wlogp | 5.79 |
| Mlogp | 3.57 |
| Silicos-it log p | 6.85 |
| Consensus log p | 5.3 |
| Esol log s | -6.11 |
| Esol solubility (mg/ml) | 0.000328 |
| Esol solubility (mol/l) | 0.00000077 |
| Esol class | Poorly sol |
| Ali log s | -6.68 |
| Ali solubility (mg/ml) | 0.0000879 |
| Ali solubility (mol/l) | 0.0000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.1 |
| Silicos-it solubility (mg/ml) | 3.39E-09 |
| Silicos-it solubility (mol/l) | 8.04E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.78 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.168 |
| Logd | 4.795 |
| Logp | 6.018 |
| F (20%) | 0.706 |
| F (30%) | 0.344 |
| Mdck | - |
| Ppb | 99.61% |
| Vdss | 2.477 |
| Fu | 0.60% |
| Cyp1a2-inh | 0.408 |
| Cyp1a2-sub | 0.251 |
| Cyp2c19-inh | 0.851 |
| Cyp2c19-sub | 0.062 |
| Cl | 7.146 |
| T12 | 0.056 |
| H-ht | 0.828 |
| Dili | 0.979 |
| Roa | 0.196 |
| Fdamdd | 0.581 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.064 |
| Respiratory | 0.144 |
| Bcf | 2.256 |
| Igc50 | 5.027 |
| Lc50 | 5.895 |
| Lc50dm | 5.753 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.046 |
| Nr-ahr | 0.424 |
| Nr-aromatase | 0.812 |
| Nr-er | 0.802 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.887 |
| Sr-are | 0.82 |
| Sr-atad5 | 0.879 |
| Sr-hse | 0.544 |
| Sr-mmp | 0.625 |
| Sr-p53 | 0.847 |
| Vol | 466.125 |
| Dense | 0.904 |
| Flex | 0.32 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.384 |
| Synth | 2.072 |
| Fsp3 | 0.179 |
| Mce-18 | 21 |
| Natural product-likeness | -0.811 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |