| General Information | |
|---|---|
| ZINC ID | ZINC000028822165 |
| Molecular Weight (Da) | 338 |
| SMILES | CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(CN)c1 |
| Molecular Formula | C24N1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.421 |
| HBA | 0 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 25 |
| LogP | 7.108 |
| Activity (Ki) in nM | 380.189 |
| Polar Surface Area (PSA) | 26.02 |
| 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 | 1.11504805 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.44 |
| Xlogp3 | 7.51 |
| Wlogp | 6.53 |
| Mlogp | 5.65 |
| Silicos-it log p | 7.45 |
| Consensus log p | 6.32 |
| Esol log s | -6.49 |
| Esol solubility (mg/ml) | 0.000109 |
| Esol solubility (mol/l) | 0.00000032 |
| Esol class | Poorly sol |
| Ali log s | -7.89 |
| Ali solubility (mg/ml) | 0.00000434 |
| Ali solubility (mol/l) | 1.29E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.94 |
| Silicos-it solubility (mg/ml) | 0.00000039 |
| Silicos-it solubility (mol/l) | 1.16E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.03 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.848 |
| Logd | 5.053 |
| Logp | 7.638 |
| F (20%) | 0.457 |
| F (30%) | 0.991 |
| Mdck | 5.22E-06 |
| Ppb | 0.9669 |
| Vdss | 3.42 |
| Fu | 0.0159 |
| Cyp1a2-inh | 0.274 |
| Cyp1a2-sub | 0.837 |
| Cyp2c19-inh | 0.664 |
| Cyp2c19-sub | 0.301 |
| Cl | 6.269 |
| T12 | 0.088 |
| H-ht | 0.157 |
| Dili | 0.168 |
| Roa | 0.283 |
| Fdamdd | 0.87 |
| Skinsen | 0.771 |
| Ec | 0.666 |
| Ei | 0.043 |
| Respiratory | 0.834 |
| Bcf | 3.244 |
| Igc50 | 5.447 |
| Lc50 | 6.217 |
| Lc50dm | 6.651 |
| Nr-ar | 0.051 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.032 |
| Nr-aromatase | 0.152 |
| Nr-er | 0.574 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.39 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.112 |
| Sr-mmp | 0.563 |
| Sr-p53 | 0.039 |
| Vol | 401.725 |
| Dense | 0.84 |
| Flex | 0.667 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.534 |
| Synth | 2.296 |
| Fsp3 | 0.5 |
| Mce-18 | 15 |
| Natural product-likeness | -0.1 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |