| General Information | |
|---|---|
| ZINC ID | ZINC000101673106 |
| Molecular Weight (Da) | 367 |
| SMILES | N#Cc1ccc(Cn2cc(/C=C3/C(=O)C4CCN3CC4)c3ccccc32)cc1 |
| Molecular Formula | C24N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.257 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 3.7 |
| Activity (Ki) in nM | 114.815 |
| Polar Surface Area (PSA) | 49.03 |
| 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 | 1.053 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.17 |
| Xlogp3 | 4.08 |
| Wlogp | 3.71 |
| Mlogp | 2.49 |
| Silicos-it log p | 4.18 |
| Consensus log p | 3.53 |
| Esol log s | -4.89 |
| Esol solubility (mg/ml) | 0.00477 |
| Esol solubility (mol/l) | 0.000013 |
| Esol class | Moderately |
| Ali log s | -4.81 |
| Ali solubility (mg/ml) | 0.00563 |
| Ali solubility (mol/l) | 0.0000153 |
| Ali class | Moderately |
| Silicos-it logsw | -6.38 |
| Silicos-it solubility (mg/ml) | 0.000154 |
| Silicos-it solubility (mol/l) | 0.00000042 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.64 |
| 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 | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.645 |
| Logd | 3.762 |
| Logp | 4.199 |
| F (20%) | 0.467 |
| F (30%) | 0.179 |
| Mdck | 2.06E-05 |
| Ppb | 0.9763 |
| Vdss | 0.759 |
| Fu | 0.0092 |
| Cyp1a2-inh | 0.434 |
| Cyp1a2-sub | 0.378 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.157 |
| Cl | 7.52 |
| T12 | 0.06 |
| H-ht | 0.975 |
| Dili | 0.73 |
| Roa | 0.925 |
| Fdamdd | 0.827 |
| Skinsen | 0.201 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.342 |
| Bcf | 0.951 |
| Igc50 | 3.826 |
| Lc50 | 4.285 |
| Lc50dm | 5.273 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.737 |
| Nr-aromatase | 0.915 |
| Nr-er | 0.176 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.072 |
| Sr-are | 0.762 |
| Sr-atad5 | 0.041 |
| Sr-hse | 0.378 |
| Sr-mmp | 0.106 |
| Sr-p53 | 0.638 |
| Vol | 393.657 |
| Dense | 0.933 |
| Flex | 0.107 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 4 |
| Qed | 0.652 |
| Synth | 3.174 |
| Fsp3 | 0.25 |
| Mce-18 | 58.333 |
| Natural product-likeness | -1.195 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |