| General Information | |
|---|---|
| ZINC ID | ZINC000082155040 |
| Molecular Weight (Da) | 428 |
| SMILES | C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(Cc1ccccc1)CC2 |
| Molecular Formula | C28N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.352 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 5.176 |
| Activity (Ki) in nM | 102.329 |
| Polar Surface Area (PSA) | 28.48 |
| 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 | 0.944929 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.39 |
| Ilogp | 4.34 |
| Xlogp3 | 4.89 |
| Wlogp | 4.19 |
| Mlogp | 4.05 |
| Silicos-it log p | 5.07 |
| Consensus log p | 4.51 |
| Esol log s | -5.52 |
| Esol solubility (mg/ml) | 0.00128 |
| Esol solubility (mol/l) | 0.000003 |
| Esol class | Moderately |
| Ali log s | -5.22 |
| Ali solubility (mg/ml) | 0.00255 |
| Ali solubility (mol/l) | 0.00000598 |
| Ali class | Moderately |
| Silicos-it logsw | -7.12 |
| Silicos-it solubility (mg/ml) | 0.0000321 |
| Silicos-it solubility (mol/l) | 7.52E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.44 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.784 |
| Logd | 4.045 |
| Logp | 4.778 |
| F (20%) | 0.032 |
| F (30%) | 0.011 |
| Mdck | - |
| Ppb | 94.37% |
| Vdss | 2.175 |
| Fu | 3.24% |
| Cyp1a2-inh | 0.24 |
| Cyp1a2-sub | 0.847 |
| Cyp2c19-inh | 0.875 |
| Cyp2c19-sub | 0.153 |
| Cl | 5.84 |
| T12 | 0.1 |
| H-ht | 0.953 |
| Dili | 0.856 |
| Roa | 0.838 |
| Fdamdd | 0.835 |
| Skinsen | 0.329 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.82 |
| Bcf | 1.842 |
| Igc50 | 4.575 |
| Lc50 | 5.599 |
| Lc50dm | 4.555 |
| Nr-ar | 0.494 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.677 |
| Nr-aromatase | 0.031 |
| Nr-er | 0.306 |
| Nr-er-lbd | 0.679 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.424 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.08 |
| Sr-mmp | 0.062 |
| Sr-p53 | 0.117 |
| Vol | 468.114 |
| Dense | 0.913 |
| Flex | 0.207 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.52 |
| Synth | 2.424 |
| Fsp3 | 0.393 |
| Mce-18 | 62.667 |
| Natural product-likeness | -1.289 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |