| General Information | |
|---|---|
| ZINC ID | ZINC000103268349 |
| Molecular Weight (Da) | 327 |
| SMILES | O=C(NCc1ccccc1)c1nc2c(-c3ccccc3)cccc2[nH]1 |
| Molecular Formula | C21N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.898 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 3.729 |
| Activity (Ki) in nM | 1000 |
| Polar Surface Area (PSA) | 57.78 |
| 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 | 1.0683012 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.05 |
| Ilogp | 2.88 |
| Xlogp3 | 4.22 |
| Wlogp | 4.01 |
| Mlogp | 3.12 |
| Silicos-it log p | 4.55 |
| Consensus log p | 3.76 |
| Esol log s | -4.82 |
| Esol solubility (mg/ml) | 4.96E-03 |
| Esol solubility (mol/l) | 1.51E-05 |
| Esol class | Moderately |
| Ali log s | -5.14 |
| Ali solubility (mg/ml) | 2.35E-03 |
| Ali solubility (mol/l) | 7.18E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.32 |
| Silicos-it solubility (mg/ml) | 1.55E-06 |
| Silicos-it solubility (mol/l) | 4.73E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.3 |
| 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 | 2.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.08 |
| Logd | 4.121 |
| Logp | 4.588 |
| F (20%) | 0.992 |
| F (30%) | 0.39 |
| Mdck | 2.06E-05 |
| Ppb | 0.9936 |
| Vdss | 0.879 |
| Fu | 0.0128 |
| Cyp1a2-inh | 0.988 |
| Cyp1a2-sub | 0.15 |
| Cyp2c19-inh | 0.972 |
| Cyp2c19-sub | 0.061 |
| Cl | 4.471 |
| T12 | 0.316 |
| H-ht | 0.837 |
| Dili | 0.721 |
| Roa | 0.175 |
| Fdamdd | 0.663 |
| Skinsen | 0.059 |
| Ec | 0.003 |
| Ei | 0.028 |
| Respiratory | 0.706 |
| Bcf | 0.783 |
| Igc50 | 4.156 |
| Lc50 | 4.932 |
| Lc50dm | 5.879 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.035 |
| Nr-ahr | 0.924 |
| Nr-aromatase | 0.228 |
| Nr-er | 0.67 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.792 |
| Sr-are | 0.818 |
| Sr-atad5 | 0.712 |
| Sr-hse | 0.214 |
| Sr-mmp | 0.653 |
| Sr-p53 | 0.6 |
| Vol | 350.326 |
| Dense | 0.934 |
| Flex | 23 |
| Nstereo | 0.217 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.591 |
| Fsp3 | 1.933 |
| Mce-18 | 0.048 |
| Natural product-likeness | 19 |
| Alarm nmr | -0.922 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |