| General Information | |
|---|---|
| ZINC ID | ZINC000103268373 |
| Molecular Weight (Da) | 363 |
| SMILES | O=C(NCC1(CO)CCCCC1)c1nc2c(-c3ccccc3)cccc2[nH]1 |
| Molecular Formula | C22N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.204 |
| HBA | 3 |
| HBD | 3 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 3.517 |
| Activity (Ki) in nM | 42.658 |
| Polar Surface Area (PSA) | 78.01 |
| 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 | 1.04216575 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.05 |
| Xlogp3 | 4.27 |
| Wlogp | 3.9 |
| Mlogp | 2.73 |
| Silicos-it log p | 4.53 |
| Consensus log p | 3.7 |
| Esol log s | -4.8 |
| Esol solubility (mg/ml) | 5.78E-03 |
| Esol solubility (mol/l) | 1.59E-05 |
| Esol class | Moderately |
| Ali log s | -5.62 |
| Ali solubility (mg/ml) | 8.71E-04 |
| Ali solubility (mol/l) | 2.40E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.27 |
| Silicos-it solubility (mg/ml) | 1.96E-05 |
| Silicos-it solubility (mol/l) | 5.38E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.49 |
| 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 | 2 |
| Synthetic accessibility | 2.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.251 |
| Logd | 3.804 |
| Logp | 4.578 |
| F (20%) | 0.856 |
| F (30%) | 0.851 |
| Mdck | 1.44E-05 |
| Ppb | 0.9614 |
| Vdss | 0.548 |
| Fu | 0.0198 |
| Cyp1a2-inh | 0.981 |
| Cyp1a2-sub | 0.223 |
| Cyp2c19-inh | 0.932 |
| Cyp2c19-sub | 0.07 |
| Cl | 4.148 |
| T12 | 0.128 |
| H-ht | 0.853 |
| Dili | 0.063 |
| Roa | 0.675 |
| Fdamdd | 0.891 |
| Skinsen | 0.046 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.945 |
| Bcf | 0.378 |
| Igc50 | 3.945 |
| Lc50 | 4.354 |
| Lc50dm | 5.625 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.912 |
| Nr-aromatase | 0.781 |
| Nr-er | 0.355 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.572 |
| Sr-are | 0.782 |
| Sr-atad5 | 0.532 |
| Sr-hse | 0.795 |
| Sr-mmp | 0.769 |
| Sr-p53 | 0.933 |
| Vol | 384.321 |
| Dense | 0.945 |
| Flex | 23 |
| Nstereo | 0.261 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.643 |
| Fsp3 | 2.482 |
| Mce-18 | 0.364 |
| Natural product-likeness | 50.4 |
| Alarm nmr | -0.54 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |