| General Information | |
|---|---|
| ZINC ID | ZINC000103263588 |
| Molecular Weight (Da) | 290 |
| SMILES | CCCCn1cccc(C(=O)NC2CCC(C)CC2)c1=O |
| Molecular Formula | C17N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 83.697 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 21 |
| LogP | 3.517 |
| Activity (Ki) in nM | 1621.81 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 0.88295197 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.51 |
| Xlogp3 | 3.19 |
| Wlogp | 2.96 |
| Mlogp | 2.61 |
| Silicos-it log p | 2.95 |
| Consensus log p | 3.04 |
| Esol log s | -3.47 |
| Esol solubility (mg/ml) | 0.0994 |
| Esol solubility (mol/l) | 0.000342 |
| Esol class | Soluble |
| Ali log s | -3.93 |
| Ali solubility (mg/ml) | 0.0338 |
| Ali solubility (mol/l) | 0.000116 |
| Ali class | Soluble |
| Silicos-it logsw | -4.29 |
| Silicos-it solubility (mg/ml) | 0.0147 |
| Silicos-it solubility (mol/l) | 0.0000507 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.81 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 0 |
| Synthetic accessibility | 3.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.243 |
| Logd | 3.517 |
| Logp | 3.442 |
| F (20%) | 0.025 |
| F (30%) | 0.033 |
| Mdck | - |
| Ppb | 82.95% |
| Vdss | 0.923 |
| Fu | 8.93% |
| Cyp1a2-inh | 0.445 |
| Cyp1a2-sub | 0.434 |
| Cyp2c19-inh | 0.741 |
| Cyp2c19-sub | 0.427 |
| Cl | 5.249 |
| T12 | 0.12 |
| H-ht | 0.651 |
| Dili | 0.413 |
| Roa | 0.384 |
| Fdamdd | 0.09 |
| Skinsen | 0.384 |
| Ec | 0.003 |
| Ei | 0.043 |
| Respiratory | 0.051 |
| Bcf | 0.564 |
| Igc50 | 3.347 |
| Lc50 | 3.699 |
| Lc50dm | 4.25 |
| Nr-ar | 0.085 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.015 |
| Nr-aromatase | 0.183 |
| Nr-er | 0.15 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.027 |
| Sr-are | 0.171 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.192 |
| Sr-mmp | 0.258 |
| Sr-p53 | 0.051 |
| Vol | 314.503 |
| Dense | 0.923 |
| Flex | 0.429 |
| 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 | 0.906 |
| Synth | 2.123 |
| Fsp3 | 0.647 |
| Mce-18 | 29.143 |
| Natural product-likeness | -1.405 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |