| General Information | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000013817307 |
| Molecular Weight (Da) | 514 |
| SMILES | COC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12 |
| Molecular Formula | C27Cl1N3O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000013817307 |
| Molar Refractivity | 136.627 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 36 |
| LogP | 3.814 |
| Activity (Ki) in nM | 30.903 |
| Polar Surface Area (PSA) | 82.03 |
| Pharmacokinetic Properties | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000013817307 |
| 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 | + |
| Oatp2b1 inhibitor | - |
| Oatp1b1 inhibitor | + |
| Oatp1b3 inhibitor | + |
| Mate1 inhibitor | - |
| Oct2 inhibitor | - |
| Bsep inhibitor | + |
| 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 | 0.94791185 |
| Pharmacokinetic Properties | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.73 |
| Xlogp3 | 3.79 |
| Wlogp | 3.08 |
| Mlogp | 2.17 |
| Silicos-it log p | 4.55 |
| Consensus log p | 3.46 |
| Esol log s | -5 |
| Esol solubility (mg/ml) | 5.18E-03 |
| Esol solubility (mol/l) | 1.01E-05 |
| Esol class | Moderately |
| Ali log s | -5.21 |
| Ali solubility (mg/ml) | 3.19E-03 |
| Ali solubility (mol/l) | 6.21E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.44 |
| Silicos-it solubility (mg/ml) | 1.88E-05 |
| Silicos-it solubility (mol/l) | 3.66E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.74 |
| Lipinski number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 4.06 |
| Pharmacokinetic Properties | |
|---|---|
| Logs | -4.555 |
| Logd | 3.574 |
| Logp | 3.508 |
| F (20%) | 0.016 |
| F (30%) | 0.018 |
| Mdck | 4.09E-05 |
| Ppb | 0.9165 |
| Vdss | 1.327 |
| Fu | 0.0679 |
| Cyp1a2-inh | 0.288 |
| Cyp1a2-sub | 0.348 |
| Cyp2c19-inh | 0.882 |
| Cyp2c19-sub | 0.884 |
| Cl | 7.188 |
| T12 | 0.059 |
| H-ht | 0.678 |
| Dili | 0.733 |
| Roa | 0.444 |
| Fdamdd | 0.115 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.482 |
| Bcf | 1.064 |
| Igc50 | 3.524 |
| Lc50 | 4.758 |
| Lc50dm | 5.792 |
| Nr-ar | 0.438 |
| Nr-ar-lbd | 0.021 |
| Nr-ahr | 0.762 |
| Nr-aromatase | 0.158 |
| Nr-er | 0.235 |
| Nr-er-lbd | 0.083 |
| Nr-ppar-gamma | 0.163 |
| Sr-are | 0.403 |
| Sr-atad5 | 0.044 |
| Sr-hse | 0.03 |
| Sr-mmp | 0.063 |
| Sr-p53 | 0.291 |
| Vol | 509.747 |
| Dense | 1.007 |
| Flex | 24 |
| Nstereo | 0.458 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.441 |
| Fsp3 | 2.972 |
| Mce-18 | 0.407 |
| Natural product-likeness | 77.053 |
| Alarm nmr | -0.951 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |