| General Information | |
|---|---|
| ZINC ID | ZINC000040428725 |
| Molecular Weight (Da) | 423 |
| SMILES | C=CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(OC)ccc(OC)c21 |
| Molecular Formula | C25N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.486 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 4.052 |
| Activity (Ki) in nM | 9.12 |
| Polar Surface Area (PSA) | 69.56 |
| 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 | 0.83796632 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.93 |
| Xlogp3 | 4.44 |
| Wlogp | 3.9 |
| Mlogp | 2.45 |
| Silicos-it log p | 4.22 |
| Consensus log p | 3.79 |
| Esol log s | -5.03 |
| Esol solubility (mg/ml) | 3.91E-03 |
| Esol solubility (mol/l) | 9.26E-06 |
| Esol class | Moderately |
| Ali log s | -5.62 |
| Ali solubility (mg/ml) | 1.02E-03 |
| Ali solubility (mol/l) | 2.40E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.86 |
| Silicos-it solubility (mg/ml) | 5.87E-04 |
| Silicos-it solubility (mol/l) | 1.39E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.72 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.569 |
| Logd | 3.377 |
| Logp | 4.063 |
| F (20%) | 0.003 |
| F (30%) | 0.011 |
| Mdck | 3.20E-05 |
| Ppb | 0.8287 |
| Vdss | 0.93 |
| Fu | 0.0871 |
| Cyp1a2-inh | 0.207 |
| Cyp1a2-sub | 0.684 |
| Cyp2c19-inh | 0.878 |
| Cyp2c19-sub | 0.147 |
| Cl | 2.621 |
| T12 | 0.054 |
| H-ht | 0.579 |
| Dili | 0.177 |
| Roa | 0.154 |
| Fdamdd | 0.363 |
| Skinsen | 0.046 |
| Ec | 0.003 |
| Ei | 0.027 |
| Respiratory | 0.895 |
| Bcf | 1.971 |
| Igc50 | 4.287 |
| Lc50 | 5.804 |
| Lc50dm | 6.36 |
| Nr-ar | 0.094 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.771 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.233 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.022 |
| Sr-are | 0.689 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.851 |
| Sr-mmp | 0.39 |
| Sr-p53 | 0.774 |
| Vol | 436.873 |
| Dense | 0.966 |
| Flex | 26 |
| Nstereo | 0.269 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.717 |
| Fsp3 | 3.891 |
| Mce-18 | 0.52 |
| Natural product-likeness | 73.263 |
| Alarm nmr | -0.457 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |