| General Information | |
|---|---|
| ZINC ID | ZINC000095593576 |
| Molecular Weight (Da) | 440 |
| SMILES | O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccc(Cn2cccn2)c2ccccc12 |
| Molecular Formula | C26N5O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.927 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 3.048 |
| Activity (Ki) in nM | 69.183 |
| Polar Surface Area (PSA) | 88.91 |
| 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 | 0.905 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.23 |
| Ilogp | 2.95 |
| Xlogp3 | 4.29 |
| Wlogp | 4.07 |
| Mlogp | 2.48 |
| Silicos-it log p | 3.66 |
| Consensus log p | 3.49 |
| Esol log s | -5.14 |
| Esol solubility (mg/ml) | 0.00315 |
| Esol solubility (mol/l) | 0.00000717 |
| Esol class | Moderately |
| Ali log s | -5.87 |
| Ali solubility (mg/ml) | 0.000593 |
| Ali solubility (mol/l) | 0.00000135 |
| Ali class | Moderately |
| Silicos-it logsw | -8.32 |
| Silicos-it solubility (mg/ml) | 0.0000021 |
| Silicos-it solubility (mol/l) | 4.78E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.94 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.321 |
| Logd | 3.682 |
| Logp | 4.386 |
| F (20%) | 0.969 |
| F (30%) | 0.968 |
| Mdck | 1.32E-05 |
| Ppb | 0.965 |
| Vdss | 1.841 |
| Fu | 0.0133 |
| Cyp1a2-inh | 0.439 |
| Cyp1a2-sub | 0.077 |
| Cyp2c19-inh | 0.824 |
| Cyp2c19-sub | 0.111 |
| Cl | 3.26 |
| T12 | 0.071 |
| H-ht | 0.963 |
| Dili | 0.977 |
| Roa | 0.792 |
| Fdamdd | 0.59 |
| Skinsen | 0.096 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.283 |
| Bcf | 1.097 |
| Igc50 | 3.945 |
| Lc50 | 4.992 |
| Lc50dm | 4.982 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.928 |
| Nr-aromatase | 0.94 |
| Nr-er | 0.161 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.386 |
| Sr-are | 0.779 |
| Sr-atad5 | 0.243 |
| Sr-hse | 0.594 |
| Sr-mmp | 0.715 |
| Sr-p53 | 0.236 |
| Vol | 456.397 |
| Dense | 0.962 |
| Flex | 0.321 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.45 |
| Synth | 2.429 |
| Fsp3 | 0.231 |
| Mce-18 | 56.25 |
| Natural product-likeness | -1.594 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |