| General Information | |
|---|---|
| ZINC ID | ZINC000096911092 |
| Molecular Weight (Da) | 380 |
| SMILES | CCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1 |
| Molecular Formula | C23N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.436 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 4.684 |
| Activity (Ki) in nM | 2.188 |
| Polar Surface Area (PSA) | 64.36 |
| 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 | 0.99730211 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.57 |
| Ilogp | 4.35 |
| Xlogp3 | 5.18 |
| Wlogp | 4.83 |
| Mlogp | 3.28 |
| Silicos-it log p | 4.46 |
| Consensus log p | 4.42 |
| Esol log s | -5.29 |
| Esol solubility (mg/ml) | 1.95E-03 |
| Esol solubility (mol/l) | 5.12E-06 |
| Esol class | Moderately |
| Ali log s | -6.28 |
| Ali solubility (mg/ml) | 2.01E-04 |
| Ali solubility (mol/l) | 5.27E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.7 |
| Silicos-it solubility (mg/ml) | 7.64E-05 |
| Silicos-it solubility (mol/l) | 2.01E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.94 |
| 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 | 5.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.264 |
| Logd | 4.841 |
| Logp | 5.398 |
| F (20%) | 0.002 |
| F (30%) | 0.052 |
| Mdck | 2.08E-05 |
| Ppb | 0.9676 |
| Vdss | 0.771 |
| Fu | 0.0141 |
| Cyp1a2-inh | 0.416 |
| Cyp1a2-sub | 0.139 |
| Cyp2c19-inh | 0.878 |
| Cyp2c19-sub | 0.068 |
| Cl | 2.29 |
| T12 | 0.017 |
| H-ht | 0.683 |
| Dili | 0.771 |
| Roa | 0.13 |
| Fdamdd | 0.333 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.832 |
| Bcf | 3.101 |
| Igc50 | 4.714 |
| Lc50 | 6.068 |
| Lc50dm | 6.394 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.943 |
| Nr-aromatase | 0.016 |
| Nr-er | 0.489 |
| Nr-er-lbd | 0.002 |
| Nr-ppar-gamma | 0.025 |
| Sr-are | 0.639 |
| Sr-atad5 | 0.198 |
| Sr-hse | 0.766 |
| Sr-mmp | 0.624 |
| Sr-p53 | 0.847 |
| Vol | 396.127 |
| Dense | 0.96 |
| Flex | 24 |
| Nstereo | 0.292 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.78 |
| Fsp3 | 3.598 |
| Mce-18 | 0.565 |
| Natural product-likeness | 66.444 |
| Alarm nmr | -1.238 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |