| General Information | |
|---|---|
| ZINC ID | ZINC000013817315 |
| Molecular Weight (Da) | 486 |
| SMILES | COC(=O)[C@H](Cc1cccs1)NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12 |
| Molecular Formula | C25N3O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.648 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 34 |
| LogP | 2.589 |
| Activity (Ki) in nM | 12.023 |
| Polar Surface Area (PSA) | 110.27 |
| 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 | 0.90104174 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.44 |
| Ilogp | 3.61 |
| Xlogp3 | 2.88 |
| Wlogp | 2.49 |
| Mlogp | 1.33 |
| Silicos-it log p | 4.51 |
| Consensus log p | 2.96 |
| Esol log s | -4.24 |
| Esol solubility (mg/ml) | 2.77E-02 |
| Esol solubility (mol/l) | 5.70E-05 |
| Esol class | Moderately |
| Ali log s | -4.86 |
| Ali solubility (mg/ml) | 6.77E-03 |
| Ali solubility (mol/l) | 1.39E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.12 |
| Silicos-it solubility (mg/ml) | 3.66E-04 |
| Silicos-it solubility (mol/l) | 7.53E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.22 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 4.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.942 |
| Logd | 3.096 |
| Logp | 2.548 |
| F (20%) | 0.632 |
| F (30%) | 0.46 |
| Mdck | 5.49E-05 |
| Ppb | 0.8949 |
| Vdss | 1.081 |
| Fu | 0.1125 |
| Cyp1a2-inh | 0.161 |
| Cyp1a2-sub | 0.313 |
| Cyp2c19-inh | 0.704 |
| Cyp2c19-sub | 0.877 |
| Cl | 6.648 |
| T12 | 0.057 |
| H-ht | 0.894 |
| Dili | 0.764 |
| Roa | 0.33 |
| Fdamdd | 0.031 |
| Skinsen | 0.045 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.831 |
| Bcf | 1.022 |
| Igc50 | 2.893 |
| Lc50 | 4.426 |
| Lc50dm | 4.344 |
| Nr-ar | 0.068 |
| Nr-ar-lbd | 0.021 |
| Nr-ahr | 0.636 |
| Nr-aromatase | 0.047 |
| Nr-er | 0.255 |
| Nr-er-lbd | 0.306 |
| Nr-ppar-gamma | 0.453 |
| Sr-are | 0.417 |
| Sr-atad5 | 0.041 |
| Sr-hse | 0.051 |
| Sr-mmp | 0.052 |
| Sr-p53 | 0.167 |
| Vol | 481.089 |
| Dense | 1.009 |
| Flex | 23 |
| Nstereo | 0.478 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.47 |
| Fsp3 | 3.063 |
| Mce-18 | 0.44 |
| Natural product-likeness | 74.111 |
| Alarm nmr | -1.228 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |