| General Information | |
|---|---|
| ZINC ID | ZINC000095574076 |
| Molecular Weight (Da) | 480 |
| SMILES | CCCCCn1cc(C(=O)NCCN2CCOCC2)c(=O)c2ccc(Sc3ccccc3)cc21 |
| Molecular Formula | C27N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.034 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 34 |
| LogP | 5.055 |
| Activity (Ki) in nM | 117.49 |
| Polar Surface Area (PSA) | 88.87 |
| 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 | 16 |
| Fraction csp3 | 0.41 |
| Ilogp | 4.07 |
| Xlogp3 | 5.26 |
| Wlogp | 4.02 |
| Mlogp | 2.71 |
| Silicos-it log p | 5.07 |
| Consensus log p | 4.23 |
| Esol log s | -5.75 |
| Esol solubility (mg/ml) | 0.000853 |
| Esol solubility (mol/l) | 0.00000178 |
| Esol class | Moderately |
| Ali log s | -6.88 |
| Ali solubility (mg/ml) | 0.0000638 |
| Ali solubility (mol/l) | 0.00000013 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.26 |
| Silicos-it solubility (mg/ml) | 0.00000266 |
| Silicos-it solubility (mol/l) | 5.55E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.49 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| 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 | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.392 |
| Logd | 3.751 |
| Logp | 4.691 |
| F (20%) | 0.431 |
| F (30%) | 0.486 |
| Mdck | 2.92E-05 |
| Ppb | 0.9251 |
| Vdss | 2.133 |
| Fu | 0.05 |
| Cyp1a2-inh | 0.225 |
| Cyp1a2-sub | 0.605 |
| Cyp2c19-inh | 0.899 |
| Cyp2c19-sub | 0.419 |
| Cl | 5.112 |
| T12 | 0.016 |
| H-ht | 0.238 |
| Dili | 0.927 |
| Roa | 0.056 |
| Fdamdd | 0.045 |
| Skinsen | 0.088 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.136 |
| Bcf | 0.984 |
| Igc50 | 4.15 |
| Lc50 | 4.057 |
| Lc50dm | 4.657 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.302 |
| Nr-aromatase | 0.308 |
| Nr-er | 0.322 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.595 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.199 |
| Sr-mmp | 0.184 |
| Sr-p53 | 0.075 |
| Vol | 495.464 |
| Dense | 0.967 |
| Flex | 0.44 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.437 |
| Synth | 2.479 |
| Fsp3 | 0.407 |
| Mce-18 | 46.421 |
| Natural product-likeness | -1.466 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |