| General Information | |
|---|---|
| ZINC ID | ZINC000035930868 |
| Molecular Weight (Da) | 360 |
| SMILES | O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccnc2ccccc12 |
| Molecular Formula | C21N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.725 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 2.563 |
| Activity (Ki) in nM | 28.1838 |
| Polar Surface Area (PSA) | 83.98 |
| 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 | 0.933 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.24 |
| Ilogp | 2.35 |
| Xlogp3 | 3.4 |
| Wlogp | 3.22 |
| Mlogp | 1.86 |
| Silicos-it log p | 3.23 |
| Consensus log p | 2.81 |
| Esol log s | -4.19 |
| Esol solubility (mg/ml) | 0.0231 |
| Esol solubility (mol/l) | 0.0000641 |
| Esol class | Moderately |
| Ali log s | -4.84 |
| Ali solubility (mg/ml) | 0.00517 |
| Ali solubility (mol/l) | 0.0000144 |
| Ali class | Moderately |
| Silicos-it logsw | -7.08 |
| Silicos-it solubility (mg/ml) | 0.0000298 |
| Silicos-it solubility (mol/l) | 8.28E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.08 |
| 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 | 1 |
| Synthetic accessibility | 2.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.191 |
| Logd | 2.909 |
| Logp | 3.286 |
| F (20%) | 0.694 |
| F (30%) | 0.889 |
| Mdck | - |
| Ppb | 88.44% |
| Vdss | 1.722 |
| Fu | 5.85% |
| Cyp1a2-inh | 0.69 |
| Cyp1a2-sub | 0.096 |
| Cyp2c19-inh | 0.636 |
| Cyp2c19-sub | 0.128 |
| Cl | 1.695 |
| T12 | 0.172 |
| H-ht | 0.951 |
| Dili | 0.954 |
| Roa | 0.719 |
| Fdamdd | 0.367 |
| Skinsen | 0.099 |
| Ec | 0.003 |
| Ei | 0.054 |
| Respiratory | 0.932 |
| Bcf | 0.774 |
| Igc50 | 3.695 |
| Lc50 | 4.231 |
| Lc50dm | 5.28 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.946 |
| Nr-aromatase | 0.913 |
| Nr-er | 0.152 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.769 |
| Sr-are | 0.741 |
| Sr-atad5 | 0.426 |
| Sr-hse | 0.721 |
| Sr-mmp | 0.682 |
| Sr-p53 | 0.834 |
| Vol | 372.749 |
| Dense | 0.966 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.73 |
| Synth | 2.138 |
| Fsp3 | 0.238 |
| Mce-18 | 46.154 |
| Natural product-likeness | -1.146 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |