| General Information | |
|---|---|
| ZINC ID | ZINC000045368656 |
| Molecular Weight (Da) | 448 |
| SMILES | CCCCCCC(C)(C)c1cc(NS(C)(=O)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 |
| Molecular Formula | C26N1O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.032 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 31 |
| LogP | 6.633 |
| Activity (Ki) in nM | 257.04 |
| Polar Surface Area (PSA) | 63.78 |
| 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 | 0.81581604 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.69 |
| Ilogp | 4.47 |
| Xlogp3 | 8.4 |
| Wlogp | 7.81 |
| Mlogp | 4.36 |
| Silicos-it log p | 5.79 |
| Consensus log p | 6.17 |
| Esol log s | -7.52 |
| Esol solubility (mg/ml) | 0.0000134 |
| Esol solubility (mol/l) | 0.00000003 |
| Esol class | Poorly sol |
| Ali log s | -9.61 |
| Ali solubility (mg/ml) | 0.00000011 |
| Ali solubility (mol/l) | 2.47E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.99 |
| Silicos-it solubility (mg/ml) | 0.00000455 |
| Silicos-it solubility (mol/l) | 1.02E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.07 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.194 |
| Logd | 4.485 |
| Logp | 7.871 |
| F (20%) | 1 |
| F (30%) | 0.994 |
| Mdck | 1.26E-05 |
| Ppb | 1.0042 |
| Vdss | 2.436 |
| Fu | 0.0288 |
| Cyp1a2-inh | 0.151 |
| Cyp1a2-sub | 0.797 |
| Cyp2c19-inh | 0.851 |
| Cyp2c19-sub | 0.891 |
| Cl | 2.59 |
| T12 | 0.049 |
| H-ht | 0.953 |
| Dili | 0.641 |
| Roa | 0.284 |
| Fdamdd | 0.944 |
| Skinsen | 0.128 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.912 |
| Bcf | 2.908 |
| Igc50 | 5.122 |
| Lc50 | 6.919 |
| Lc50dm | 6.641 |
| Nr-ar | 0.422 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.129 |
| Nr-aromatase | 0.041 |
| Nr-er | 0.034 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.184 |
| Sr-are | 0.591 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.032 |
| Sr-mmp | 0.886 |
| Sr-p53 | 0.124 |
| Vol | 477.913 |
| Dense | 0.936 |
| Flex | 0.444 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.348 |
| Synth | 3.752 |
| Fsp3 | 0.692 |
| Mce-18 | 80.682 |
| Natural product-likeness | 0.88 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |