| General Information | |
|---|---|
| ZINC ID | ZINC000059286841 |
| Molecular Weight (Da) | 368 |
| SMILES | CC(C)(C)c1cc(NC(=O)N2CCCN(c3cc(C#N)ccn3)CC2)no1 |
| Molecular Formula | C19N6O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.862 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 3.753 |
| Activity (Ki) in nM | 199.526 |
| Polar Surface Area (PSA) | 98.29 |
| 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 | 0.81023359 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.47 |
| Ilogp | 2.58 |
| Xlogp3 | 2.53 |
| Wlogp | 2.03 |
| Mlogp | 1.13 |
| Silicos-it log p | 1.51 |
| Consensus log p | 1.96 |
| Esol log s | -3.69 |
| Esol solubility (mg/ml) | 7.53E-02 |
| Esol solubility (mol/l) | 2.04E-04 |
| Esol class | Soluble |
| Ali log s | -4.24 |
| Ali solubility (mg/ml) | 2.12E-02 |
| Ali solubility (mol/l) | 5.75E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.69 |
| Silicos-it solubility (mg/ml) | 7.54E-03 |
| Silicos-it solubility (mol/l) | 2.05E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.75 |
| 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 | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.503 |
| Logd | 2.987 |
| Logp | 3.393 |
| F (20%) | 0.021 |
| F (30%) | 0.004 |
| Mdck | 1.50E-05 |
| Ppb | 0.8579 |
| Vdss | 0.748 |
| Fu | 0.1026 |
| Cyp1a2-inh | 0.773 |
| Cyp1a2-sub | 0.692 |
| Cyp2c19-inh | 0.842 |
| Cyp2c19-sub | 0.464 |
| Cl | 4.796 |
| T12 | 0.618 |
| H-ht | 0.989 |
| Dili | 0.963 |
| Roa | 0.902 |
| Fdamdd | 0.739 |
| Skinsen | 0.568 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.833 |
| Bcf | 0.828 |
| Igc50 | 2.609 |
| Lc50 | 3.668 |
| Lc50dm | 4.083 |
| Nr-ar | 0.602 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.587 |
| Nr-aromatase | 0.104 |
| Nr-er | 0.242 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.088 |
| Sr-are | 0.602 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.019 |
| Sr-mmp | 0.171 |
| Sr-p53 | 0.419 |
| Vol | 373.98 |
| Dense | 0.985 |
| Flex | 21 |
| Nstereo | 0.19 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.833 |
| Fsp3 | 3.31 |
| Mce-18 | 0.474 |
| Natural product-likeness | 44.786 |
| Alarm nmr | -1.651 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |