| General Information | |
|---|---|
| ZINC ID | ZINC000040957093 |
| Molecular Weight (Da) | 385 |
| SMILES | CC(C)(C)[C@@H](C#N)NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21 |
| Molecular Formula | C20N5O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.065 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 3.676 |
| Activity (Ki) in nM | 5.012 |
| Polar Surface Area (PSA) | 92.29 |
| 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 | 0.59358519 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.73 |
| Xlogp3 | 2.3 |
| Wlogp | 1.25 |
| Mlogp | 1.59 |
| Silicos-it log p | 1.24 |
| Consensus log p | 2.02 |
| Esol log s | -3.45 |
| Esol solubility (mg/ml) | 1.35E-01 |
| Esol solubility (mol/l) | 3.51E-04 |
| Esol class | Soluble |
| Ali log s | -3.88 |
| Ali solubility (mg/ml) | 5.13E-02 |
| Ali solubility (mol/l) | 1.33E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -3.44 |
| Silicos-it solubility (mg/ml) | 1.39E-01 |
| Silicos-it solubility (mol/l) | 3.61E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.02 |
| 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 | 3.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.476 |
| Logd | 2.551 |
| Logp | 2.545 |
| F (20%) | 0.208 |
| F (30%) | 0.217 |
| Mdck | 9.12E-05 |
| Ppb | 0.3884 |
| Vdss | 0.636 |
| Fu | 0.5115 |
| Cyp1a2-inh | 0.027 |
| Cyp1a2-sub | 0.117 |
| Cyp2c19-inh | 0.11 |
| Cyp2c19-sub | 0.737 |
| Cl | 3.493 |
| T12 | 0.863 |
| H-ht | 0.3 |
| Dili | 0.871 |
| Roa | 0.203 |
| Fdamdd | 0.905 |
| Skinsen | 0.225 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.967 |
| Bcf | 0.599 |
| Igc50 | 1.988 |
| Lc50 | 6.512 |
| Lc50dm | 7.024 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.165 |
| Nr-aromatase | 0.012 |
| Nr-er | 0.198 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.156 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.069 |
| Sr-p53 | 0.021 |
| Vol | 391.706 |
| Dense | 0.983 |
| Flex | 19 |
| Nstereo | 0.368 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.864 |
| Fsp3 | 3.241 |
| Mce-18 | 0.55 |
| Natural product-likeness | 65.161 |
| Alarm nmr | -1.183 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |