| General Information | |
|---|---|
| ZINC ID | ZINC000095594391 |
| Molecular Weight (Da) | 427 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)c(C)sc21 |
| Molecular Formula | C25N2O2S1 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.472 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 5.779 |
| Activity (Ki) in nM | 3.236 |
| 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 | 1.17 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.68 |
| Ilogp | 4.3 |
| Xlogp3 | 6.43 |
| Wlogp | 5.57 |
| Mlogp | 3.94 |
| Silicos-it log p | 6.56 |
| Consensus log p | 5.36 |
| Esol log s | -6.3 |
| Esol solubility (mg/ml) | 0.000216 |
| Esol solubility (mol/l) | 0.0000005 |
| Esol class | Poorly sol |
| Ali log s | -7.89 |
| Ali solubility (mg/ml) | 0.0000055 |
| Ali solubility (mol/l) | 1.29E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.8 |
| Silicos-it solubility (mg/ml) | 0.0000681 |
| Silicos-it solubility (mol/l) | 0.00000016 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.34 |
| 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 | 5.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.604 |
| Logd | 4.67 |
| Logp | 5.752 |
| F (20%) | 0.033 |
| F (30%) | 0.016 |
| Mdck | 1.92E-05 |
| Ppb | 0.992 |
| Vdss | 1.132 |
| Fu | 0.0137 |
| Cyp1a2-inh | 0.119 |
| Cyp1a2-sub | 0.261 |
| Cyp2c19-inh | 0.769 |
| Cyp2c19-sub | 0.171 |
| Cl | 2.356 |
| T12 | 0.006 |
| H-ht | 0.506 |
| Dili | 0.277 |
| Roa | 0.019 |
| Fdamdd | 0.214 |
| Skinsen | 0.059 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.808 |
| Bcf | 2.184 |
| Igc50 | 5.009 |
| Lc50 | 6.028 |
| Lc50dm | 6.271 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.877 |
| Nr-aromatase | 0.188 |
| Nr-er | 0.245 |
| Nr-er-lbd | 0.029 |
| Nr-ppar-gamma | 0.148 |
| Sr-are | 0.764 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.86 |
| Sr-mmp | 0.779 |
| Sr-p53 | 0.831 |
| Vol | 443.074 |
| Dense | 0.962 |
| Flex | 0.292 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.614 |
| Synth | 3.929 |
| Fsp3 | 0.68 |
| Mce-18 | 71.81 |
| Natural product-likeness | -1.075 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |