| General Information | |
|---|---|
| ZINC ID | ZINC000013782508 |
| Molecular Weight (Da) | 342 |
| SMILES | C#CCNC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC |
| Molecular Formula | C23N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.329 |
| HBA | 1 |
| HBD | 2 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 25 |
| LogP | 7.21 |
| Activity (Ki) in nM | 288.403 |
| 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 | 1.112 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.52 |
| Ilogp | 5.06 |
| Xlogp3 | 7.75 |
| Wlogp | 5.96 |
| Mlogp | 5.3 |
| Silicos-it log p | 7 |
| Consensus log p | 6.45 |
| Esol log s | -7.43 |
| Esol solubility (mg/ml) | 0.0000173 |
| Esol solubility (mol/l) | 3.72E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.58 |
| Ali solubility (mg/ml) | 0.00000123 |
| Ali solubility (mol/l) | 2.64E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.95 |
| Silicos-it solubility (mg/ml) | 0.00000005 |
| Silicos-it solubility (mol/l) | 1.12E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.63 |
| Lipinski number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.077 |
| Logd | 3.122 |
| Logp | 2.22 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 8.22E-05 |
| Ppb | 0.9905 |
| Vdss | 2.159 |
| Fu | 0.0178 |
| Cyp1a2-inh | 0.367 |
| Cyp1a2-sub | 0.945 |
| Cyp2c19-inh | 0.763 |
| Cyp2c19-sub | 0.651 |
| Cl | 3.369 |
| T12 | 0.932 |
| H-ht | 0.101 |
| Dili | 0.01 |
| Roa | 0.002 |
| Fdamdd | 0.271 |
| Skinsen | 0.972 |
| Ec | 0.006 |
| Ei | 0.026 |
| Respiratory | 0.924 |
| Bcf | 1.089 |
| Igc50 | 4.926 |
| Lc50 | 3.291 |
| Lc50dm | 4.33 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.004 |
| Nr-aromatase | 0.027 |
| Nr-er | 0.131 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.875 |
| Sr-are | 0.862 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.924 |
| Sr-mmp | 0.269 |
| Sr-p53 | 0.391 |
| Vol | 407.696 |
| Dense | 0.837 |
| Flex | 2.667 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.225 |
| Synth | 2.985 |
| Fsp3 | 0.522 |
| Mce-18 | 0 |
| Natural product-likeness | 0.214 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |