| General Information | |
|---|---|
| ZINC ID | ZINC000026381808 |
| Molecular Weight (Da) | 387 |
| SMILES | COC(=O)Cc1c(C)n(C(=O)c2cccc3ccccc23)c2ccc(OC)cc12 |
| Molecular Formula | C24N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.654 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 4.615 |
| Activity (Ki) in nM | 141.254 |
| Polar Surface Area (PSA) | 57.53 |
| 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 | 1.05348599 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.68 |
| Xlogp3 | 5.22 |
| Wlogp | 4.52 |
| Mlogp | 3.72 |
| Silicos-it log p | 4.87 |
| Consensus log p | 4.4 |
| Esol log s | -5.62 |
| Esol solubility (mg/ml) | 0.00093 |
| Esol solubility (mol/l) | 0.0000024 |
| Esol class | Moderately |
| Ali log s | -6.18 |
| Ali solubility (mg/ml) | 0.000258 |
| Ali solubility (mol/l) | 0.00000066 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.53 |
| Silicos-it solubility (mg/ml) | 0.0000115 |
| Silicos-it solubility (mol/l) | 2.96E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.96 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 2.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.554 |
| Logd | 3.771 |
| Logp | 4.872 |
| F (20%) | 0.003 |
| F (30%) | 0.378 |
| Mdck | 2.54E-05 |
| Ppb | 0.9767 |
| Vdss | 0.443 |
| Fu | 0.0112 |
| Cyp1a2-inh | 0.869 |
| Cyp1a2-sub | 0.951 |
| Cyp2c19-inh | 0.947 |
| Cyp2c19-sub | 0.586 |
| Cl | 4.461 |
| T12 | 0.313 |
| H-ht | 0.767 |
| Dili | 0.948 |
| Roa | 0.957 |
| Fdamdd | 0.932 |
| Skinsen | 0.137 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.318 |
| Bcf | 2.408 |
| Igc50 | 4.975 |
| Lc50 | 6.113 |
| Lc50dm | 6.689 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.027 |
| Nr-ahr | 0.653 |
| Nr-aromatase | 0.723 |
| Nr-er | 0.553 |
| Nr-er-lbd | 0.372 |
| Nr-ppar-gamma | 0.803 |
| Sr-are | 0.534 |
| Sr-atad5 | 0.442 |
| Sr-hse | 0.038 |
| Sr-mmp | 0.371 |
| Sr-p53 | 0.641 |
| Vol | 406.591 |
| Dense | 0.952 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.483 |
| Synth | 2.205 |
| Fsp3 | 0.167 |
| Mce-18 | 23 |
| Natural product-likeness | -0.601 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |