| General Information | |
|---|---|
| ZINC ID | ZINC000095574800 |
| Molecular Weight (Da) | 476 |
| SMILES | CCCCCn1cc(C(=O)N[C@H]2CN3CCC2CC3)c(=O)c2ccc(Sc3ccccc3)cc21 |
| Molecular Formula | C28N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.909 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 34 |
| LogP | 5.764 |
| Activity (Ki) in nM | 151.356 |
| Polar Surface Area (PSA) | 79.64 |
| 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 | 1.06883108 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.43 |
| Ilogp | 4.04 |
| Xlogp3 | 5.67 |
| Wlogp | 4.79 |
| Mlogp | 3.72 |
| Silicos-it log p | 4.99 |
| Consensus log p | 4.64 |
| Esol log s | -6.12 |
| Esol solubility (mg/ml) | 0.000365 |
| Esol solubility (mol/l) | 0.00000076 |
| Esol class | Poorly sol |
| Ali log s | -7.11 |
| Ali solubility (mg/ml) | 0.0000371 |
| Ali solubility (mol/l) | 7.81E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.08 |
| Silicos-it solubility (mg/ml) | 0.00000397 |
| Silicos-it solubility (mol/l) | 8.34E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.18 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 5.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.747 |
| Logd | 4.161 |
| Logp | 5.413 |
| F (20%) | 0.868 |
| F (30%) | 0.017 |
| Mdck | - |
| Ppb | 88.77% |
| Vdss | 2.974 |
| Fu | 6.81% |
| Cyp1a2-inh | 0.24 |
| Cyp1a2-sub | 0.896 |
| Cyp2c19-inh | 0.859 |
| Cyp2c19-sub | 0.39 |
| Cl | 3.496 |
| T12 | 0.008 |
| H-ht | 0.704 |
| Dili | 0.931 |
| Roa | 0.057 |
| Fdamdd | 0.901 |
| Skinsen | 0.212 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.803 |
| Bcf | 1.172 |
| Igc50 | 4.693 |
| Lc50 | 3.817 |
| Lc50dm | 5.622 |
| Nr-ar | 0.307 |
| Nr-ar-lbd | 0.1 |
| Nr-ahr | 0.157 |
| Nr-aromatase | 0.322 |
| Nr-er | 0.245 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.514 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.506 |
| Sr-mmp | 0.311 |
| Sr-p53 | 0.2 |
| Vol | 495.413 |
| Dense | 0.959 |
| Flex | 0.321 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.457 |
| Synth | 3.754 |
| Fsp3 | 0.429 |
| Mce-18 | 87.1 |
| Natural product-likeness | -0.818 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |