| General Information | |
|---|---|
| ZINC ID | ZINC000043072847 |
| Molecular Weight (Da) | 355 |
| SMILES | CCCn1c(C)c(C(=O)c2cccc3ccc(CC)cc23)c2ccccc21 |
| Molecular Formula | C25N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.762 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 6.512 |
| Activity (Ki) in nM | 239.883 |
| Polar Surface Area (PSA) | 22 |
| 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 | 1.0662533 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.82 |
| Xlogp3 | 6.62 |
| Wlogp | 6.31 |
| Mlogp | 4.4 |
| Silicos-it log p | 6.65 |
| Consensus log p | 5.56 |
| Esol log s | -6.41 |
| Esol solubility (mg/ml) | 0.00014 |
| Esol solubility (mol/l) | 0.00000039 |
| Esol class | Poorly sol |
| Ali log s | -6.88 |
| Ali solubility (mg/ml) | 0.0000466 |
| Ali solubility (mol/l) | 0.00000013 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.93 |
| Silicos-it solubility (mg/ml) | 0.00000041 |
| Silicos-it solubility (mol/l) | 1.17E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.77 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 2.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.483 |
| Logd | 4.858 |
| Logp | 6.437 |
| F (20%) | 0.642 |
| F (30%) | 0.995 |
| Mdck | 1.10E-05 |
| Ppb | 0.9943 |
| Vdss | 1.205 |
| Fu | 0.0056 |
| Cyp1a2-inh | 0.843 |
| Cyp1a2-sub | 0.61 |
| Cyp2c19-inh | 0.843 |
| Cyp2c19-sub | 0.07 |
| Cl | 6.112 |
| T12 | 0.012 |
| H-ht | 0.207 |
| Dili | 0.897 |
| Roa | 0.106 |
| Fdamdd | 0.949 |
| Skinsen | 0.138 |
| Ec | 0.003 |
| Ei | 0.923 |
| Respiratory | 0.119 |
| Bcf | 2.206 |
| Igc50 | 5.382 |
| Lc50 | 6.514 |
| Lc50dm | 6.894 |
| Nr-ar | 0.055 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.783 |
| Nr-aromatase | 0.78 |
| Nr-er | 0.767 |
| Nr-er-lbd | 0.628 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.685 |
| Sr-atad5 | 0.168 |
| Sr-hse | 0.047 |
| Sr-mmp | 0.843 |
| Sr-p53 | 0.577 |
| Vol | 400.153 |
| Dense | 0.888 |
| Flex | 0.227 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.385 |
| Synth | 2.159 |
| Fsp3 | 0.24 |
| Mce-18 | 22 |
| Natural product-likeness | -0.752 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |