| General Information | |
|---|---|
| ZINC ID | ZINC000072106038 |
| Molecular Weight (Da) | 393 |
| SMILES | CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2ccccc21 |
| Molecular Formula | C25N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.429 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 5.343 |
| Activity (Ki) in nM | 31.6228 |
| 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 | 0.947 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.6 |
| Ilogp | 3.72 |
| Xlogp3 | 5.47 |
| Wlogp | 4.89 |
| Mlogp | 4.45 |
| Silicos-it log p | 4.88 |
| Consensus log p | 4.68 |
| Esol log s | -5.51 |
| Esol solubility (mg/ml) | 0.0012 |
| Esol solubility (mol/l) | 0.00000307 |
| Esol class | Moderately |
| Ali log s | -6.3 |
| Ali solubility (mg/ml) | 0.000196 |
| Ali solubility (mol/l) | 0.0000005 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.78 |
| Silicos-it solubility (mg/ml) | 0.0000647 |
| Silicos-it solubility (mol/l) | 0.00000016 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.81 |
| Lipinski number of violations | 1 |
| 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 | 5.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.539 |
| Logd | 4.678 |
| Logp | 5.583 |
| F (20%) | 0.008 |
| F (30%) | 0.463 |
| Mdck | - |
| Ppb | 94.71% |
| Vdss | 0.632 |
| Fu | 1.44% |
| Cyp1a2-inh | 0.237 |
| Cyp1a2-sub | 0.148 |
| Cyp2c19-inh | 0.791 |
| Cyp2c19-sub | 0.095 |
| Cl | 3.461 |
| T12 | 0.015 |
| H-ht | 0.746 |
| Dili | 0.205 |
| Roa | 0.053 |
| Fdamdd | 0.525 |
| Skinsen | 0.113 |
| Ec | 0.003 |
| Ei | 0.035 |
| Respiratory | 0.786 |
| Bcf | 2.246 |
| Igc50 | 4.967 |
| Lc50 | 5.836 |
| Lc50dm | 6.33 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.857 |
| Nr-aromatase | 0.027 |
| Nr-er | 0.31 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.567 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.87 |
| Sr-mmp | 0.741 |
| Sr-p53 | 0.825 |
| Vol | 421.929 |
| Dense | 0.93 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.712 |
| Synth | 3.536 |
| Fsp3 | 0.6 |
| Mce-18 | 67.5 |
| Natural product-likeness | -0.943 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |