| General Information | |
|---|---|
| ZINC ID | ZINC000095556662 |
| Molecular Weight (Da) | 385 |
| SMILES | CCCCCn1cc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c(=O)cc1C |
| Molecular Formula | C24N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.68 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 4.908 |
| Activity (Ki) in nM | 6.457 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 0.84231436 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.75 |
| Ilogp | 3.39 |
| Xlogp3 | 5.82 |
| Wlogp | 4.68 |
| Mlogp | 3.36 |
| Silicos-it log p | 4.98 |
| Consensus log p | 4.45 |
| Esol log s | -5.52 |
| Esol solubility (mg/ml) | 1.16E-03 |
| Esol solubility (mol/l) | 3.01E-06 |
| Esol class | Moderately |
| Ali log s | -6.66 |
| Ali solubility (mg/ml) | 8.34E-05 |
| Ali solubility (mol/l) | 2.17E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.94 |
| Silicos-it solubility (mg/ml) | 4.45E-04 |
| Silicos-it solubility (mol/l) | 1.16E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.51 |
| 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 | 3 |
| Synthetic accessibility | 5.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.001 |
| Logd | 3.902 |
| Logp | 4.625 |
| F (20%) | 0.009 |
| F (30%) | 0.276 |
| Mdck | 1.79E-05 |
| Ppb | 0.879 |
| Vdss | 0.951 |
| Fu | 0.0665 |
| Cyp1a2-inh | 0.105 |
| Cyp1a2-sub | 0.792 |
| Cyp2c19-inh | 0.74 |
| Cyp2c19-sub | 0.197 |
| Cl | 3.481 |
| T12 | 0.029 |
| H-ht | 0.558 |
| Dili | 0.116 |
| Roa | 0.012 |
| Fdamdd | 0.614 |
| Skinsen | 0.03 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.048 |
| Bcf | 2.449 |
| Igc50 | 4.193 |
| Lc50 | 5.077 |
| Lc50dm | 6.133 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.027 |
| Nr-aromatase | 0.947 |
| Nr-er | 0.104 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.432 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.653 |
| Sr-mmp | 0.526 |
| Sr-p53 | 0.184 |
| Vol | 418.462 |
| Dense | 0.918 |
| Flex | 20 |
| Nstereo | 0.4 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.694 |
| Fsp3 | 4.274 |
| Mce-18 | 0.75 |
| Natural product-likeness | 83.429 |
| Alarm nmr | -0.672 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |