| General Information | |
|---|---|
| ZINC ID | ZINC000038358454 |
| Molecular Weight (Da) | 376 |
| SMILES | N#Cc1cccc(Nc2cc(C3CC3)c(C(=O)NCC3CCOCC3)cn2)c1 |
| Molecular Formula | C22N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.597 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 3.1 |
| Activity (Ki) in nM | 794.328 |
| Polar Surface Area (PSA) | 87.04 |
| 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 | 0.81111693 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.09 |
| Xlogp3 | 3.23 |
| Wlogp | 3.67 |
| Mlogp | 1.99 |
| Silicos-it log p | 3.68 |
| Consensus log p | 3.13 |
| Esol log s | -4.06 |
| Esol solubility (mg/ml) | 3.25E-02 |
| Esol solubility (mol/l) | 8.63E-05 |
| Esol class | Moderately |
| Ali log s | -4.73 |
| Ali solubility (mg/ml) | 7.00E-03 |
| Ali solubility (mol/l) | 1.86E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.52 |
| Silicos-it solubility (mg/ml) | 1.13E-04 |
| Silicos-it solubility (mol/l) | 2.99E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.3 |
| 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 | 3.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.594 |
| Logd | 3.096 |
| Logp | 3.371 |
| F (20%) | 0.005 |
| F (30%) | 0.965 |
| Mdck | 1.09E-05 |
| Ppb | 0.8678 |
| Vdss | 0.508 |
| Fu | 0.0369 |
| Cyp1a2-inh | 0.748 |
| Cyp1a2-sub | 0.278 |
| Cyp2c19-inh | 0.886 |
| Cyp2c19-sub | 0.067 |
| Cl | 6.328 |
| T12 | 0.221 |
| H-ht | 0.92 |
| Dili | 0.489 |
| Roa | 0.95 |
| Fdamdd | 0.949 |
| Skinsen | 0.536 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.147 |
| Bcf | 0.771 |
| Igc50 | 4.056 |
| Lc50 | 4.235 |
| Lc50dm | 6.142 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.914 |
| Nr-aromatase | 0.963 |
| Nr-er | 0.214 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.068 |
| Sr-are | 0.321 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.726 |
| Sr-mmp | 0.661 |
| Sr-p53 | 0.511 |
| Vol | 392.682 |
| Dense | 0.958 |
| Flex | 24 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.84 |
| Fsp3 | 3.057 |
| Mce-18 | 0.409 |
| Natural product-likeness | 50.323 |
| Alarm nmr | -1.13 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |