| General Information | |
|---|---|
| ZINC ID | ZINC000028864432 |
| Molecular Weight (Da) | 421 |
| SMILES | CCCCCn1cc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c(=O)c2ccccc21 |
| Molecular Formula | C27N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.859 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 5.962 |
| Activity (Ki) in nM | 14.125 |
| 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 | 0.99017709 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.63 |
| Ilogp | 4.43 |
| Xlogp3 | 6.86 |
| Wlogp | 5.53 |
| Mlogp | 4.04 |
| Silicos-it log p | 5.52 |
| Consensus log p | 5.27 |
| Esol log s | -6.48 |
| Esol solubility (mg/ml) | 1.39E-04 |
| Esol solubility (mol/l) | 3.31E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.74 |
| Ali solubility (mg/ml) | 7.60E-06 |
| Ali solubility (mol/l) | 1.81E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.19 |
| Silicos-it solubility (mg/ml) | 2.69E-05 |
| Silicos-it solubility (mol/l) | 6.40E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.99 |
| 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 | 5.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.094 |
| Logd | 4.656 |
| Logp | 6.069 |
| F (20%) | 0.003 |
| F (30%) | 0.055 |
| Mdck | 1.70E-05 |
| Ppb | 0.9467 |
| Vdss | 1.046 |
| Fu | 0.0243 |
| Cyp1a2-inh | 0.143 |
| Cyp1a2-sub | 0.252 |
| Cyp2c19-inh | 0.736 |
| Cyp2c19-sub | 0.13 |
| Cl | 2.604 |
| T12 | 0.009 |
| H-ht | 0.629 |
| Dili | 0.166 |
| Roa | 0.047 |
| Fdamdd | 0.617 |
| Skinsen | 0.04 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.624 |
| Bcf | 2.839 |
| Igc50 | 4.893 |
| Lc50 | 5.668 |
| Lc50dm | 6.437 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.201 |
| Nr-aromatase | 0.937 |
| Nr-er | 0.209 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.039 |
| Sr-are | 0.625 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.669 |
| Sr-mmp | 0.781 |
| Sr-p53 | 0.471 |
| Vol | 456.521 |
| Dense | 0.921 |
| Flex | 25 |
| Nstereo | 0.32 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.599 |
| Fsp3 | 4.054 |
| Mce-18 | 0.63 |
| Natural product-likeness | 96.727 |
| Alarm nmr | -0.866 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |