| General Information | |
|---|---|
| ZINC ID | ZINC000071329584 |
| Molecular Weight (Da) | 295 |
| SMILES | O=C(NC(C1CC1)C1CC1)c1nc(C2CC2)n2ccccc12 |
| Molecular Formula | C18N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 81.464 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 22 |
| LogP | 3.114 |
| Activity (Ki) in nM | 7.079 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 0.44513565 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.56 |
| Ilogp | 3 |
| Xlogp3 | 3.59 |
| Wlogp | 2.94 |
| Mlogp | 2.62 |
| Silicos-it log p | 2.92 |
| Consensus log p | 3.01 |
| Esol log s | -3.84 |
| Esol solubility (mg/ml) | 4.27E-02 |
| Esol solubility (mol/l) | 1.45E-04 |
| Esol class | Soluble |
| Ali log s | -4.25 |
| Ali solubility (mg/ml) | 1.66E-02 |
| Ali solubility (mol/l) | 5.61E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -3.92 |
| Silicos-it solubility (mg/ml) | 3.52E-02 |
| Silicos-it solubility (mol/l) | 1.19E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.55 |
| 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 | 2.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.722 |
| Logd | 3.668 |
| Logp | 4.198 |
| F (20%) | 0.154 |
| F (30%) | 0.983 |
| Mdck | 2.26E-05 |
| Ppb | 0.923 |
| Vdss | 2.626 |
| Fu | 0.0103 |
| Cyp1a2-inh | 0.256 |
| Cyp1a2-sub | 0.444 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.198 |
| Cl | 3.94 |
| T12 | 0.104 |
| H-ht | 0.615 |
| Dili | 0.402 |
| Roa | 0.517 |
| Fdamdd | 0.918 |
| Skinsen | 0.092 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.409 |
| Bcf | 2.162 |
| Igc50 | 3.758 |
| Lc50 | 4.405 |
| Lc50dm | 5.789 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.033 |
| Nr-aromatase | 0.442 |
| Nr-er | 0.157 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.089 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.33 |
| Sr-mmp | 0.264 |
| Sr-p53 | 0.043 |
| Vol | 305.7 |
| Dense | 0.966 |
| Flex | 20 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.921 |
| Fsp3 | 2.628 |
| Mce-18 | 0.556 |
| Natural product-likeness | 63.429 |
| Alarm nmr | -1.519 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |