| General Information | |
|---|---|
| ZINC ID | ZINC000095596625 |
| Molecular Weight (Da) | 361 |
| SMILES | CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)csc21 |
| Molecular Formula | C20N2O2S1 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.971 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 25 |
| LogP | 5.211 |
| Activity (Ki) in nM | 12.303 |
| Polar Surface Area (PSA) | 79.34 |
| 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 | 0.93 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.6 |
| Ilogp | 3.67 |
| Xlogp3 | 5.16 |
| Wlogp | 4.62 |
| Mlogp | 2.87 |
| Silicos-it log p | 5.46 |
| Consensus log p | 4.36 |
| Esol log s | -5.13 |
| Esol solubility (mg/ml) | 0.00267 |
| Esol solubility (mol/l) | 0.00000741 |
| Esol class | Moderately |
| Ali log s | -6.57 |
| Ali solubility (mg/ml) | 0.0000966 |
| Ali solubility (mol/l) | 0.00000026 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.83 |
| Silicos-it solubility (mg/ml) | 0.000527 |
| Silicos-it solubility (mol/l) | 0.00000146 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.84 |
| 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 | 3.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.042 |
| Logd | 3.5 |
| Logp | 4.853 |
| F (20%) | 0.391 |
| F (30%) | 0.211 |
| Mdck | 1.80E-05 |
| Ppb | 0.9659 |
| Vdss | 1.158 |
| Fu | 0.0328 |
| Cyp1a2-inh | 0.52 |
| Cyp1a2-sub | 0.43 |
| Cyp2c19-inh | 0.793 |
| Cyp2c19-sub | 0.231 |
| Cl | 2.843 |
| T12 | 0.029 |
| H-ht | 0.223 |
| Dili | 0.545 |
| Roa | 0.066 |
| Fdamdd | 0.396 |
| Skinsen | 0.599 |
| Ec | 0.003 |
| Ei | 0.038 |
| Respiratory | 0.821 |
| Bcf | 0.916 |
| Igc50 | 4.601 |
| Lc50 | 5.395 |
| Lc50dm | 5.236 |
| Nr-ar | 0.04 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.902 |
| Nr-aromatase | 0.896 |
| Nr-er | 0.251 |
| Nr-er-lbd | 0.042 |
| Nr-ppar-gamma | 0.966 |
| Sr-are | 0.659 |
| Sr-atad5 | 0.126 |
| Sr-hse | 0.675 |
| Sr-mmp | 0.783 |
| Sr-p53 | 0.891 |
| Vol | 373.707 |
| Dense | 0.964 |
| Flex | 0.389 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.764 |
| Synth | 2.572 |
| Fsp3 | 0.6 |
| Mce-18 | 40.375 |
| Natural product-likeness | -1.159 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |