| General Information | |
|---|---|
| ZINC ID | ZINC000095552646 |
| Molecular Weight (Da) | 399 |
| SMILES | Cc1cc(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cn1CCC1CCOCC1 |
| Molecular Formula | C24N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.189 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 3.222 |
| Activity (Ki) in nM | 194.984 |
| 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 | 0.71956098 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.75 |
| Ilogp | 3.61 |
| Xlogp3 | 3.77 |
| Wlogp | 3.67 |
| Mlogp | 2.53 |
| Silicos-it log p | 4.1 |
| Consensus log p | 3.54 |
| Esol log s | -4.44 |
| Esol solubility (mg/ml) | 1.44E-02 |
| Esol solubility (mol/l) | 3.60E-05 |
| Esol class | Moderately |
| Ali log s | -4.73 |
| Ali solubility (mg/ml) | 7.42E-03 |
| Ali solubility (mol/l) | 1.86E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.19 |
| Silicos-it solubility (mg/ml) | 2.57E-03 |
| Silicos-it solubility (mol/l) | 6.44E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.05 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.194 |
| Logd | 2.817 |
| Logp | 3.164 |
| F (20%) | 0.004 |
| F (30%) | 0.061 |
| Mdck | 3.72E-05 |
| Ppb | 0.6202 |
| Vdss | 0.793 |
| Fu | 0.2864 |
| Cyp1a2-inh | 0.042 |
| Cyp1a2-sub | 0.167 |
| Cyp2c19-inh | 0.686 |
| Cyp2c19-sub | 0.07 |
| Cl | 3.259 |
| T12 | 0.029 |
| H-ht | 0.649 |
| Dili | 0.071 |
| Roa | 0.016 |
| Fdamdd | 0.658 |
| Skinsen | 0.067 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.038 |
| Bcf | 1.419 |
| Igc50 | 3.361 |
| Lc50 | 4.394 |
| Lc50dm | 5.876 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.059 |
| Nr-aromatase | 0.019 |
| Nr-er | 0.237 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.527 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.861 |
| Sr-mmp | 0.249 |
| Sr-p53 | 0.142 |
| Vol | 418.696 |
| Dense | 0.951 |
| Flex | 26 |
| Nstereo | 0.231 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.823 |
| Fsp3 | 3.967 |
| Mce-18 | 0.75 |
| Natural product-likeness | 73.286 |
| Alarm nmr | -0.714 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |