| General Information | |
|---|---|
| ZINC ID | ZINC000045364965 |
| Molecular Weight (Da) | 392 |
| SMILES | CCCCc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nc(C)n1-c1ccccc1 |
| Molecular Formula | C25N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.014 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 5.22 |
| Activity (Ki) in nM | 5.012 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.02625393 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.6 |
| Ilogp | 4.53 |
| Xlogp3 | 6.09 |
| Wlogp | 5.22 |
| Mlogp | 4.12 |
| Silicos-it log p | 4.93 |
| Consensus log p | 4.98 |
| Esol log s | -5.92 |
| Esol solubility (mg/ml) | 0.000468 |
| Esol solubility (mol/l) | 0.00000119 |
| Esol class | Moderately |
| Ali log s | -6.86 |
| Ali solubility (mg/ml) | 0.0000545 |
| Ali solubility (mol/l) | 0.00000013 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.91 |
| Silicos-it solubility (mg/ml) | 0.0000481 |
| Silicos-it solubility (mol/l) | 0.00000012 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.36 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 5.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.6 |
| Logd | 4.952 |
| Logp | 5.418 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | 3.42E-05 |
| Ppb | 0.8283 |
| Vdss | 1.203 |
| Fu | 0.0226 |
| Cyp1a2-inh | 0.178 |
| Cyp1a2-sub | 0.396 |
| Cyp2c19-inh | 0.873 |
| Cyp2c19-sub | 0.157 |
| Cl | 3.268 |
| T12 | 0.083 |
| H-ht | 0.69 |
| Dili | 0.043 |
| Roa | 0.112 |
| Fdamdd | 0.782 |
| Skinsen | 0.138 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.82 |
| Bcf | 2.177 |
| Igc50 | 4.487 |
| Lc50 | 5.33 |
| Lc50dm | 6.035 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.244 |
| Nr-aromatase | 0.022 |
| Nr-er | 0.2 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.036 |
| Sr-are | 0.518 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.657 |
| Sr-mmp | 0.582 |
| Sr-p53 | 0.669 |
| Vol | 424.136 |
| Dense | 0.922 |
| Flex | 0.292 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.734 |
| Synth | 3.749 |
| Fsp3 | 0.6 |
| Mce-18 | 67.5 |
| Natural product-likeness | -0.975 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |