| General Information | |
|---|---|
| ZINC ID | ZINC000095596005 |
| Molecular Weight (Da) | 439 |
| SMILES | O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccc(Cn2cccc2)c2ccccc12 |
| Molecular Formula | C27N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.653 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 3.804 |
| Activity (Ki) in nM | 169.824 |
| Polar Surface Area (PSA) | 76.02 |
| 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 | 0.96795237 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.22 |
| Ilogp | 2.95 |
| Xlogp3 | 4.72 |
| Wlogp | 4.68 |
| Mlogp | 2.67 |
| Silicos-it log p | 4.24 |
| Consensus log p | 3.85 |
| Esol log s | -5.41 |
| Esol solubility (mg/ml) | 0.00171 |
| Esol solubility (mol/l) | 0.0000039 |
| Esol class | Moderately |
| Ali log s | -6.05 |
| Ali solubility (mg/ml) | 0.000395 |
| Ali solubility (mol/l) | 0.0000009 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.7 |
| Silicos-it solubility (mg/ml) | 0.00000088 |
| Silicos-it solubility (mol/l) | 2.02E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.62 |
| 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 | 3.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.729 |
| Logd | 4.28 |
| Logp | 4.895 |
| F (20%) | 0.994 |
| F (30%) | 0.964 |
| Mdck | - |
| Ppb | 95.04% |
| Vdss | 2.157 |
| Fu | 1.59% |
| Cyp1a2-inh | 0.657 |
| Cyp1a2-sub | 0.095 |
| Cyp2c19-inh | 0.939 |
| Cyp2c19-sub | 0.066 |
| Cl | 3.365 |
| T12 | 0.103 |
| H-ht | 0.946 |
| Dili | 0.957 |
| Roa | 0.65 |
| Fdamdd | 0.693 |
| Skinsen | 0.182 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.592 |
| Bcf | 1.012 |
| Igc50 | 3.72 |
| Lc50 | 4.759 |
| Lc50dm | 4.435 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.959 |
| Nr-aromatase | 0.954 |
| Nr-er | 0.106 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.246 |
| Sr-are | 0.837 |
| Sr-atad5 | 0.1 |
| Sr-hse | 0.924 |
| Sr-mmp | 0.783 |
| Sr-p53 | 0.66 |
| Vol | 462.696 |
| Dense | 0.947 |
| 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 | - |
| Toxicophores | 1 |
| Qed | 0.432 |
| Synth | 2.48 |
| Fsp3 | 0.222 |
| Mce-18 | 56.061 |
| Natural product-likeness | -1.137 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |