| General Information | |
|---|---|
| ZINC ID | ZINC000028822147 |
| Molecular Weight (Da) | 324 |
| SMILES | CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(N)c1 |
| Molecular Formula | C23N1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.648 |
| HBA | 0 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 24 |
| LogP | 7.256 |
| Activity (Ki) in nM | 51.286 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.108 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.49 |
| Xlogp3 | 7.98 |
| Wlogp | 6.81 |
| Mlogp | 5.71 |
| Silicos-it log p | 7.04 |
| Consensus log p | 6.41 |
| Esol log s | -6.78 |
| Esol solubility (mg/ml) | 0.0000535 |
| Esol solubility (mol/l) | 0.00000016 |
| Esol class | Poorly sol |
| Ali log s | -8.38 |
| Ali solubility (mg/ml) | 0.00000135 |
| Ali solubility (mol/l) | 4.18E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.54 |
| Silicos-it solubility (mg/ml) | 0.00000093 |
| Silicos-it solubility (mol/l) | 2.88E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.61 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.687 |
| Logd | 5.17 |
| Logp | 7.859 |
| F (20%) | 0.752 |
| F (30%) | 0.998 |
| Mdck | 5.87E-06 |
| Ppb | 0.9935 |
| Vdss | 2.353 |
| Fu | 0.0137 |
| Cyp1a2-inh | 0.286 |
| Cyp1a2-sub | 0.878 |
| Cyp2c19-inh | 0.763 |
| Cyp2c19-sub | 0.347 |
| Cl | 5.368 |
| T12 | 0.046 |
| H-ht | 0.082 |
| Dili | 0.206 |
| Roa | 0.206 |
| Fdamdd | 0.736 |
| Skinsen | 0.869 |
| Ec | 0.033 |
| Ei | 0.954 |
| Respiratory | 0.602 |
| Bcf | 3.088 |
| Igc50 | 5.4 |
| Lc50 | 5.949 |
| Lc50dm | 6.298 |
| Nr-ar | 0.05 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.147 |
| Nr-aromatase | 0.378 |
| Nr-er | 0.58 |
| Nr-er-lbd | 0.029 |
| Nr-ppar-gamma | 0.27 |
| Sr-are | 0.446 |
| Sr-atad5 | 0.389 |
| Sr-hse | 0.074 |
| Sr-mmp | 0.807 |
| Sr-p53 | 0.044 |
| Vol | 384.429 |
| Dense | 0.841 |
| Flex | 0.583 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.44 |
| Synth | 2.254 |
| Fsp3 | 0.478 |
| Mce-18 | 15 |
| Natural product-likeness | -0.111 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |