| General Information | |
|---|---|
| ZINC ID | ZINC000095554959 |
| Molecular Weight (Da) | 413 |
| SMILES | CCCCCn1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(=O)cc1C(C)(C)C |
| Molecular Formula | C26N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.656 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 6.077 |
| Activity (Ki) in nM | 10.233 |
| 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 | 0.62605994 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.77 |
| Ilogp | 4.39 |
| Xlogp3 | 6.7 |
| Wlogp | 5.28 |
| Mlogp | 3.77 |
| Silicos-it log p | 5.64 |
| Consensus log p | 5.16 |
| Esol log s | -6.17 |
| Esol solubility (mg/ml) | 2.77E-04 |
| Esol solubility (mol/l) | 6.71E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.58 |
| Ali solubility (mg/ml) | 1.09E-05 |
| Ali solubility (mol/l) | 2.65E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.71 |
| Silicos-it solubility (mg/ml) | 8.14E-05 |
| Silicos-it solubility (mol/l) | 1.97E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.06 |
| 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 | 5.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.99 |
| Logd | 4.419 |
| Logp | 5.718 |
| F (20%) | 0.85 |
| F (30%) | 0.542 |
| Mdck | 1.24E-05 |
| Ppb | 0.9238 |
| Vdss | 0.936 |
| Fu | 0.0358 |
| Cyp1a2-inh | 0.101 |
| Cyp1a2-sub | 0.484 |
| Cyp2c19-inh | 0.803 |
| Cyp2c19-sub | 0.178 |
| Cl | 2.436 |
| T12 | 0.018 |
| H-ht | 0.61 |
| Dili | 0.085 |
| Roa | 0.167 |
| Fdamdd | 0.495 |
| Skinsen | 0.026 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.385 |
| Bcf | 2.718 |
| Igc50 | 4.674 |
| Lc50 | 5.827 |
| Lc50dm | 6.283 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.056 |
| Nr-aromatase | 0.948 |
| Nr-er | 0.134 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.651 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.797 |
| Sr-mmp | 0.867 |
| Sr-p53 | 0.381 |
| Vol | 453.054 |
| Dense | 0.91 |
| Flex | 20 |
| Nstereo | 0.45 |
| 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 | 0.619 |
| Fsp3 | 3.949 |
| Mce-18 | 0.769 |
| Natural product-likeness | 63.304 |
| Alarm nmr | -0.528 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |