| General Information | |
|---|---|
| ZINC ID | ZINC000013761102 |
| Molecular Weight (Da) | 362 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCCOC |
| Molecular Formula | C23N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.716 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 26 |
| LogP | 5.887 |
| Activity (Ki) in nM | 85.1138 |
| Polar Surface Area (PSA) | 38.33 |
| 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 | 0.75 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.61 |
| Ilogp | 6.63 |
| Xlogp3 | 10.17 |
| Wlogp | 5.89 |
| Mlogp | 6.46 |
| Silicos-it log p | 9.61 |
| Consensus log p | 8.51 |
| Esol log s | -10.95 |
| Esol solubility (mg/ml) | 9.40E-09 |
| Esol solubility (mol/l) | 1.13E-11 |
| Esol class | Insoluble |
| Ali log s | -12.33 |
| Ali solubility (mg/ml) | 3.90E-10 |
| Ali solubility (mol/l) | 4.70E-13 |
| Ali class | Insoluble |
| Silicos-it logsw | -16.5 |
| Silicos-it solubility (mg/ml) | 2.62E-14 |
| Silicos-it solubility (mol/l) | 3.16E-17 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.14 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.889 |
| Logd | 2.756 |
| Logp | 1.89 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 98.25% |
| Vdss | 1.247 |
| Fu | 1.70% |
| Cyp1a2-inh | 0.128 |
| Cyp1a2-sub | 0.904 |
| Cyp2c19-inh | 0.436 |
| Cyp2c19-sub | 0.544 |
| Cl | 3.837 |
| T12 | 0.934 |
| H-ht | 0.127 |
| Dili | 0.007 |
| Roa | 0.003 |
| Fdamdd | 0.064 |
| Skinsen | 0.964 |
| Ec | 0.004 |
| Ei | 0.041 |
| Respiratory | 0.856 |
| Bcf | 1.261 |
| Igc50 | 4.823 |
| Lc50 | 2.749 |
| Lc50dm | 3.986 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.002 |
| Nr-aromatase | 0.072 |
| Nr-er | 0.13 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.655 |
| Sr-are | 0.732 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.92 |
| Sr-mmp | 0.267 |
| Sr-p53 | 0.22 |
| Vol | 421.759 |
| Dense | 0.857 |
| Flex | 3.6 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.259 |
| Synth | 2.774 |
| Fsp3 | 0.609 |
| Mce-18 | 0 |
| Natural product-likeness | 0.244 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |