| General Information | |
|---|---|
| ZINC ID | ZINC000103268360 |
| Molecular Weight (Da) | 380 |
| SMILES | CCn1c(C(=O)NCc2ccc(C#N)cc2)nc2c(-c3ccccc3)cccc21 |
| Molecular Formula | C24N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.87 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 4.451 |
| Activity (Ki) in nM | 83.176 |
| Polar Surface Area (PSA) | 70.71 |
| 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 | 1.04650712 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.12 |
| Ilogp | 3.7 |
| Xlogp3 | 4.19 |
| Wlogp | 4.37 |
| Mlogp | 2.87 |
| Silicos-it log p | 4.44 |
| Consensus log p | 3.92 |
| Esol log s | -4.98 |
| Esol solubility (mg/ml) | 4.00E-03 |
| Esol solubility (mol/l) | 1.05E-05 |
| Esol class | Moderately |
| Ali log s | -5.38 |
| Ali solubility (mg/ml) | 1.57E-03 |
| Ali solubility (mol/l) | 4.13E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.34 |
| Silicos-it solubility (mg/ml) | 1.73E-06 |
| Silicos-it solubility (mol/l) | 4.56E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.65 |
| 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 | 2.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.425 |
| Logd | 4.069 |
| Logp | 4.589 |
| F (20%) | 0.858 |
| F (30%) | 0.028 |
| Mdck | 1.79E-05 |
| Ppb | 0.9991 |
| Vdss | 0.658 |
| Fu | 0.01 |
| Cyp1a2-inh | 0.906 |
| Cyp1a2-sub | 0.107 |
| Cyp2c19-inh | 0.927 |
| Cyp2c19-sub | 0.063 |
| Cl | 7.454 |
| T12 | 0.115 |
| H-ht | 0.927 |
| Dili | 0.446 |
| Roa | 0.179 |
| Fdamdd | 0.914 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.31 |
| Bcf | 1.239 |
| Igc50 | 4.549 |
| Lc50 | 5.893 |
| Lc50dm | 6.385 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.034 |
| Nr-ahr | 0.641 |
| Nr-aromatase | 0.744 |
| Nr-er | 0.494 |
| Nr-er-lbd | 0.023 |
| Nr-ppar-gamma | 0.939 |
| Sr-are | 0.818 |
| Sr-atad5 | 0.074 |
| Sr-hse | 0.282 |
| Sr-mmp | 0.565 |
| Sr-p53 | 0.874 |
| Vol | 407.938 |
| Dense | 0.932 |
| Flex | 24 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.553 |
| Fsp3 | 2.259 |
| Mce-18 | 0.125 |
| Natural product-likeness | 21 |
| Alarm nmr | -1.289 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |