| General Information | |
|---|---|
| ZINC ID | ZINC000299867543 |
| Molecular Weight (Da) | 409 |
| SMILES | CCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc(OC)c21 |
| Molecular Formula | C25N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.734 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 4.78 |
| Activity (Ki) in nM | 3.311 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.92439138 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.6 |
| Ilogp | 4.05 |
| Xlogp3 | 5.08 |
| Wlogp | 4.51 |
| Mlogp | 3.07 |
| Silicos-it log p | 4.55 |
| Consensus log p | 4.25 |
| Esol log s | -5.36 |
| Esol solubility (mg/ml) | 1.79E-03 |
| Esol solubility (mol/l) | 4.39E-06 |
| Esol class | Moderately |
| Ali log s | -6.09 |
| Ali solubility (mg/ml) | 3.32E-04 |
| Ali solubility (mol/l) | 8.13E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.49 |
| Silicos-it solubility (mg/ml) | 1.32E-04 |
| Silicos-it solubility (mol/l) | 3.22E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.19 |
| 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 | 5.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.199 |
| Logd | 4.167 |
| Logp | 4.762 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | 3.23E-05 |
| Ppb | 0.8894 |
| Vdss | 0.865 |
| Fu | 0.0338 |
| Cyp1a2-inh | 0.184 |
| Cyp1a2-sub | 0.461 |
| Cyp2c19-inh | 0.794 |
| Cyp2c19-sub | 0.154 |
| Cl | 2.546 |
| T12 | 0.023 |
| H-ht | 0.589 |
| Dili | 0.242 |
| Roa | 0.113 |
| Fdamdd | 0.547 |
| Skinsen | 0.058 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.826 |
| Bcf | 1.777 |
| Igc50 | 4.689 |
| Lc50 | 5.654 |
| Lc50dm | 6.373 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.671 |
| Nr-aromatase | 0.019 |
| Nr-er | 0.226 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.637 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.905 |
| Sr-mmp | 0.444 |
| Sr-p53 | 0.683 |
| Vol | 430.719 |
| Dense | 0.948 |
| Flex | 25 |
| Nstereo | 0.28 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.765 |
| Fsp3 | 3.675 |
| Mce-18 | 0.6 |
| Natural product-likeness | 70 |
| Alarm nmr | -0.735 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |