| General Information | |
|---|---|
| ZINC ID | AM841 |
| Molecular Weight (Da) | 445 |
| SMILES | S=C=NCCCCCCC(c1cc(O)c2c(c1)OC([C@H]1[C@H]2C[C@H](CO)CC1)(C)C)(C)C |
| Molecular Formula | C26H39NO3S |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.62 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 31 |
| LogP | 6.39 |
| Activity (Ki) in nM | 1.1482 |
| Polar Surface Area (PSA) | 94.14 |
| 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 | 0.63613832 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.73 |
| Ilogp | 4.8 |
| Xlogp3 | 7.5 |
| Wlogp | 6.39 |
| Mlogp | 5.22 |
| Silicos-it log p | 7.71 |
| Consensus log p | 6.32 |
| Esol log s | -6.88 |
| Esol solubility (mg/ml) | 0.0000591 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -9.31 |
| Ali solubility (mg/ml) | 0.00000021 |
| Ali solubility (mol/l) | 4.89E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.73 |
| Silicos-it solubility (mg/ml) | 0.0000828 |
| Silicos-it solubility (mol/l) | 0.00000018 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.69 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.134 |
| Logd | 5.478 |
| Logp | 7.981 |
| F (20%) | 0.929 |
| F (30%) | 0.938 |
| Mdck | - |
| Ppb | 96.26% |
| Vdss | 3.621 |
| Fu | 2.70% |
| Cyp1a2-inh | 0.074 |
| Cyp1a2-sub | 0.797 |
| Cyp2c19-inh | 0.043 |
| Cyp2c19-sub | 0.61 |
| Cl | 3.248 |
| T12 | 0.076 |
| H-ht | 0.54 |
| Dili | 0.632 |
| Roa | 0.358 |
| Fdamdd | 0.961 |
| Skinsen | 0.927 |
| Ec | 0.026 |
| Ei | 0.194 |
| Respiratory | 0.951 |
| Bcf | 1.924 |
| Igc50 | 6.027 |
| Lc50 | 6.704 |
| Lc50dm | 6.272 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.776 |
| Nr-aromatase | 0.928 |
| Nr-er | 0.532 |
| Nr-er-lbd | 0.256 |
| Nr-ppar-gamma | 0.979 |
| Sr-are | 0.836 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.99 |
| Sr-mmp | 0.986 |
| Sr-p53 | 0.987 |
| Vol | 475.277 |
| Dense | 0.937 |
| Flex | 0.5 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.263 |
| Synth | 4.169 |
| Fsp3 | 0.731 |
| Mce-18 | 72.844 |
| Natural product-likeness | 1.637 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |