| General Information | |
|---|---|
| ZINC ID | ZINC000013674228 |
| Molecular Weight (Da) | 344 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NC1CC1 |
| Molecular Formula | C23N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.883 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 25 |
| LogP | 6.507 |
| Activity (Ki) in nM | 158.489 |
| Polar Surface Area (PSA) | 29.1 |
| 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 | 0.917 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.47 |
| Xlogp3 | 5.12 |
| Wlogp | 6.35 |
| Mlogp | 3.14 |
| Silicos-it log p | 4.48 |
| Consensus log p | 4.21 |
| Esol log s | -5.74 |
| Esol solubility (mg/ml) | 0.000724 |
| Esol solubility (mol/l) | 0.00000182 |
| Esol class | Moderately |
| Ali log s | -5.82 |
| Ali solubility (mg/ml) | 0.000604 |
| Ali solubility (mol/l) | 0.00000152 |
| Ali class | Moderately |
| Silicos-it logsw | -7.23 |
| Silicos-it solubility (mg/ml) | 0.0000233 |
| Silicos-it solubility (mol/l) | 5.85E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.1 |
| 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 | 3.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.867 |
| Logd | 3.215 |
| Logp | 2.632 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 0.00011921 |
| Ppb | 0.9906 |
| Vdss | 2.42 |
| Fu | 0.0103 |
| Cyp1a2-inh | 0.221 |
| Cyp1a2-sub | 0.918 |
| Cyp2c19-inh | 0.658 |
| Cyp2c19-sub | 0.285 |
| Cl | 3.792 |
| T12 | 0.916 |
| H-ht | 0.161 |
| Dili | 0.016 |
| Roa | 0.006 |
| Fdamdd | 0.23 |
| Skinsen | 0.964 |
| Ec | 0.004 |
| Ei | 0.025 |
| Respiratory | 0.896 |
| Bcf | 1.204 |
| Igc50 | 4.903 |
| Lc50 | 2.639 |
| Lc50dm | 4.2 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.002 |
| Nr-aromatase | 0.029 |
| Nr-er | 0.139 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.864 |
| Sr-are | 0.675 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.941 |
| Sr-mmp | 0.424 |
| Sr-p53 | 0.156 |
| Vol | 404.412 |
| Dense | 0.849 |
| Flex | 2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.27 |
| Synth | 2.775 |
| Fsp3 | 0.609 |
| Mce-18 | 5.811 |
| Natural product-likeness | 0.281 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |