| General Information | |
|---|---|
| ZINC ID | ZINC000095552103 |
| Molecular Weight (Da) | 421 |
| SMILES | CCC[C@H]1COc2ccc(C)c3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23 |
| Molecular Formula | C26N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.476 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 5.114 |
| Activity (Ki) in nM | 10.471 |
| Polar Surface Area (PSA) | 60.33 |
| 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 | 0.8707509 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.04 |
| Xlogp3 | 5.28 |
| Wlogp | 4.74 |
| Mlogp | 3.28 |
| Silicos-it log p | 4.7 |
| Consensus log p | 4.41 |
| Esol log s | -5.68 |
| Esol solubility (mg/ml) | 0.000874 |
| Esol solubility (mol/l) | 0.00000208 |
| Esol class | Moderately |
| Ali log s | -6.3 |
| Ali solubility (mg/ml) | 0.000212 |
| Ali solubility (mol/l) | 0.0000005 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.4 |
| Silicos-it solubility (mg/ml) | 0.000169 |
| Silicos-it solubility (mol/l) | 0.0000004 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.12 |
| 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 | 5.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.659 |
| Logd | 4.164 |
| Logp | 5.3 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | 3.54E-05 |
| Ppb | 0.9565 |
| Vdss | 0.958 |
| Fu | 0.0191 |
| Cyp1a2-inh | 0.157 |
| Cyp1a2-sub | 0.402 |
| Cyp2c19-inh | 0.804 |
| Cyp2c19-sub | 0.119 |
| Cl | 1.888 |
| T12 | 0.018 |
| H-ht | 0.87 |
| Dili | 0.232 |
| Roa | 0.027 |
| Fdamdd | 0.745 |
| Skinsen | 0.377 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.64 |
| Bcf | 3.051 |
| Igc50 | 4.947 |
| Lc50 | 5.553 |
| Lc50dm | 6.266 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.846 |
| Nr-aromatase | 0.015 |
| Nr-er | 0.241 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.058 |
| Sr-are | 0.775 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.809 |
| Sr-mmp | 0.597 |
| Sr-p53 | 0.841 |
| Vol | 439.459 |
| Dense | 0.956 |
| Flex | 0.172 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.777 |
| Synth | 4.508 |
| Fsp3 | 0.615 |
| Mce-18 | 117.857 |
| Natural product-likeness | -0.375 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |