| General Information | |
|---|---|
| ZINC ID | ZINC000043015331 |
| Molecular Weight (Da) | 371 |
| SMILES | CCCCCn1cc(C(=O)c2c(OC)ccc3ccccc23)c2ccccc21 |
| Molecular Formula | C25N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.885 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 6.183 |
| Activity (Ki) in nM | 380.189 |
| Polar Surface Area (PSA) | 31.23 |
| 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 | 1.05087673 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.64 |
| Xlogp3 | 6.29 |
| Wlogp | 6.22 |
| Mlogp | 3.78 |
| Silicos-it log p | 6.05 |
| Consensus log p | 5.2 |
| Esol log s | -6.15 |
| Esol solubility (mg/ml) | 0.000265 |
| Esol solubility (mol/l) | 0.00000071 |
| Esol class | Poorly sol |
| Ali log s | -6.73 |
| Ali solubility (mg/ml) | 0.0000685 |
| Ali solubility (mol/l) | 0.00000018 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.68 |
| Silicos-it solubility (mg/ml) | 0.00000078 |
| Silicos-it solubility (mol/l) | 2.10E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.1 |
| Lipinski number of violations | 0 |
| 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 | 2.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.285 |
| Logd | 4.733 |
| Logp | 6.133 |
| F (20%) | 0.778 |
| F (30%) | 0.975 |
| Mdck | - |
| Ppb | 98.27% |
| Vdss | 1.671 |
| Fu | 0.51% |
| Cyp1a2-inh | 0.806 |
| Cyp1a2-sub | 0.643 |
| Cyp2c19-inh | 0.825 |
| Cyp2c19-sub | 0.068 |
| Cl | 7.359 |
| T12 | 0.015 |
| H-ht | 0.131 |
| Dili | 0.95 |
| Roa | 0.09 |
| Fdamdd | 0.486 |
| Skinsen | 0.415 |
| Ec | 0.003 |
| Ei | 0.936 |
| Respiratory | 0.25 |
| Bcf | 1.603 |
| Igc50 | 5.38 |
| Lc50 | 6.298 |
| Lc50dm | 6.77 |
| Nr-ar | 0.1 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.829 |
| Nr-aromatase | 0.899 |
| Nr-er | 0.655 |
| Nr-er-lbd | 0.77 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.803 |
| Sr-atad5 | 0.452 |
| Sr-hse | 0.18 |
| Sr-mmp | 0.804 |
| Sr-p53 | 0.564 |
| Vol | 408.943 |
| Dense | 0.908 |
| Flex | 0.318 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.285 |
| Synth | 2.112 |
| Fsp3 | 0.24 |
| Mce-18 | 21 |
| Natural product-likeness | -0.709 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |