| General Information | |
|---|---|
| ZINC ID | ZINC000095577703 |
| Molecular Weight (Da) | 464 |
| SMILES | CCCCCn1cc(C(=O)N2CCC[C@H]2C(N)=O)c(=O)c2ccc(Sc3ccccc3)cc21 |
| Molecular Formula | C26N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.151 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 33 |
| LogP | 4.853 |
| Activity (Ki) in nM | 229.087 |
| Polar Surface Area (PSA) | 110.7 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.09073793 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.72 |
| Xlogp3 | 4.69 |
| Wlogp | 4.05 |
| Mlogp | 2.84 |
| Silicos-it log p | 4.27 |
| Consensus log p | 3.92 |
| Esol log s | -5.43 |
| Esol solubility (mg/ml) | 0.00171 |
| Esol solubility (mol/l) | 0.00000368 |
| Esol class | Moderately |
| Ali log s | -6.74 |
| Ali solubility (mg/ml) | 0.0000838 |
| Ali solubility (mol/l) | 0.00000018 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.03 |
| Silicos-it solubility (mg/ml) | 0.0000432 |
| Silicos-it solubility (mol/l) | 9.31E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.8 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.494 |
| Logd | 3.435 |
| Logp | 4.293 |
| F (20%) | 0.347 |
| F (30%) | 0.024 |
| Mdck | 2.42E-05 |
| Ppb | 0.9533 |
| Vdss | 1.044 |
| Fu | 0.035 |
| Cyp1a2-inh | 0.299 |
| Cyp1a2-sub | 0.653 |
| Cyp2c19-inh | 0.908 |
| Cyp2c19-sub | 0.164 |
| Cl | 1.909 |
| T12 | 0.023 |
| H-ht | 0.874 |
| Dili | 0.915 |
| Roa | 0.02 |
| Fdamdd | 0.265 |
| Skinsen | 0.104 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.045 |
| Bcf | 1.206 |
| Igc50 | 4.263 |
| Lc50 | 3.761 |
| Lc50dm | 4.393 |
| Nr-ar | 0.298 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.128 |
| Nr-aromatase | 0.112 |
| Nr-er | 0.293 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.636 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.552 |
| Sr-mmp | 0.632 |
| Sr-p53 | 0.119 |
| Vol | 475.532 |
| Dense | 0.974 |
| Flex | 0.36 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.501 |
| Synth | 2.947 |
| Fsp3 | 0.346 |
| Mce-18 | 74.257 |
| Natural product-likeness | -1.123 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |