| General Information | |
|---|---|
| ZINC ID | ZINC000028955192 |
| Molecular Weight (Da) | 392 |
| SMILES | C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)C2 |
| Molecular Formula | C25N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.287 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 4.746 |
| Activity (Ki) in nM | 691.831 |
| 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 | 0.70706868 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.56 |
| Ilogp | 4.25 |
| Xlogp3 | 4.2 |
| Wlogp | 3.89 |
| Mlogp | 3.67 |
| Silicos-it log p | 4.3 |
| Consensus log p | 4.06 |
| Esol log s | -4.81 |
| Esol solubility (mg/ml) | 0.00602 |
| Esol solubility (mol/l) | 0.0000154 |
| Esol class | Moderately |
| Ali log s | -4.51 |
| Ali solubility (mg/ml) | 0.0122 |
| Ali solubility (mol/l) | 0.0000311 |
| Ali class | Moderately |
| Silicos-it logsw | -5.11 |
| Silicos-it solubility (mg/ml) | 0.00303 |
| Silicos-it solubility (mol/l) | 0.00000773 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.71 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.958 |
| Logd | 3.969 |
| Logp | 4.374 |
| F (20%) | 0.026 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 85.75% |
| Vdss | 2.181 |
| Fu | 7.52% |
| Cyp1a2-inh | 0.177 |
| Cyp1a2-sub | 0.863 |
| Cyp2c19-inh | 0.813 |
| Cyp2c19-sub | 0.374 |
| Cl | 4.939 |
| T12 | 0.127 |
| H-ht | 0.965 |
| Dili | 0.869 |
| Roa | 0.685 |
| Fdamdd | 0.85 |
| Skinsen | 0.318 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.788 |
| Bcf | 2.036 |
| Igc50 | 4.683 |
| Lc50 | 5.59 |
| Lc50dm | 4.471 |
| Nr-ar | 0.314 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.701 |
| Nr-aromatase | 0.061 |
| Nr-er | 0.193 |
| Nr-er-lbd | 0.498 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.417 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.321 |
| Sr-mmp | 0.1 |
| Sr-p53 | 0.165 |
| Vol | 424.136 |
| Dense | 0.922 |
| Flex | 0.185 |
| 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 | 0.69 |
| Synth | 2.643 |
| Fsp3 | 0.56 |
| Mce-18 | 68 |
| Natural product-likeness | -0.946 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |