| General Information | |
|---|---|
| ZINC ID | ZINC000147447343 |
| Molecular Weight (Da) | 291 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2CC2CC2)no1 |
| Molecular Formula | C16N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 79.561 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 21 |
| LogP | 3.016 |
| Activity (Ki) in nM | 7.762 |
| Polar Surface Area (PSA) | 58.37 |
| 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 | 0.70028001 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.75 |
| Ilogp | 2.89 |
| Xlogp3 | 2.92 |
| Wlogp | 2.15 |
| Mlogp | 1.66 |
| Silicos-it log p | 2.42 |
| Consensus log p | 2.41 |
| Esol log s | -3.27 |
| Esol solubility (mg/ml) | 1.58E-01 |
| Esol solubility (mol/l) | 5.42E-04 |
| Esol class | Soluble |
| Ali log s | -3.81 |
| Ali solubility (mg/ml) | 4.54E-02 |
| Ali solubility (mol/l) | 1.56E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -3.66 |
| Silicos-it solubility (mg/ml) | 6.36E-02 |
| Silicos-it solubility (mol/l) | 2.18E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6 |
| 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 | 0 |
| Synthetic accessibility | 3.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.997 |
| Logd | 3.102 |
| Logp | 2.863 |
| F (20%) | 0.005 |
| F (30%) | 0.014 |
| Mdck | 1.26E-05 |
| Ppb | 0.8056 |
| Vdss | 1.02 |
| Fu | 0.2532 |
| Cyp1a2-inh | 0.165 |
| Cyp1a2-sub | 0.92 |
| Cyp2c19-inh | 0.422 |
| Cyp2c19-sub | 0.593 |
| Cl | 3.723 |
| T12 | 0.73 |
| H-ht | 0.978 |
| Dili | 0.703 |
| Roa | 0.779 |
| Fdamdd | 0.817 |
| Skinsen | 0.065 |
| Ec | 0.004 |
| Ei | 0.021 |
| Respiratory | 0.961 |
| Bcf | 1.86 |
| Igc50 | 3.351 |
| Lc50 | 4.678 |
| Lc50dm | 4.706 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.052 |
| Nr-aromatase | 0.012 |
| Nr-er | 0.13 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.054 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.283 |
| Sr-mmp | 0.054 |
| Sr-p53 | 0.021 |
| Vol | 302.284 |
| Dense | 0.963 |
| Flex | 15 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.928 |
| Fsp3 | 3.889 |
| Mce-18 | 0.75 |
| Natural product-likeness | 63 |
| Alarm nmr | -0.745 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |