| General Information | |
|---|---|
| ZINC ID | ZINC000147448149 |
| Molecular Weight (Da) | 319 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C2CCCCC2)no1 |
| Molecular Formula | C18N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 88.633 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 4.054 |
| Activity (Ki) in nM | 0.2 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.84189778 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.78 |
| Ilogp | 3.49 |
| Xlogp3 | 3.99 |
| Wlogp | 3.14 |
| Mlogp | 2.15 |
| Silicos-it log p | 2.77 |
| Consensus log p | 3.11 |
| Esol log s | -4.17 |
| Esol solubility (mg/ml) | 0.0218 |
| Esol solubility (mol/l) | 0.0000684 |
| Esol class | Moderately |
| Ali log s | -4.92 |
| Ali solubility (mg/ml) | 0.00386 |
| Ali solubility (mol/l) | 0.0000121 |
| Ali class | Moderately |
| Silicos-it logsw | -4.08 |
| Silicos-it solubility (mg/ml) | 0.0266 |
| Silicos-it solubility (mol/l) | 0.0000832 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.42 |
| 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 | 4.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.214 |
| Logd | 3.82 |
| Logp | 3.457 |
| F (20%) | 0.006 |
| F (30%) | 0.232 |
| Mdck | 1.22E-05 |
| Ppb | 0.927 |
| Vdss | 0.847 |
| Fu | 0.0919 |
| Cyp1a2-inh | 0.146 |
| Cyp1a2-sub | 0.919 |
| Cyp2c19-inh | 0.363 |
| Cyp2c19-sub | 0.467 |
| Cl | 2.841 |
| T12 | 0.534 |
| H-ht | 0.974 |
| Dili | 0.826 |
| Roa | 0.895 |
| Fdamdd | 0.859 |
| Skinsen | 0.167 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.962 |
| Bcf | 1.598 |
| Igc50 | 4.007 |
| Lc50 | 5.238 |
| Lc50dm | 4.979 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.031 |
| Nr-aromatase | 0.019 |
| Nr-er | 0.229 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.317 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.029 |
| Sr-mmp | 0.287 |
| Sr-p53 | 0.039 |
| Vol | 336.876 |
| Dense | 0.948 |
| Flex | 0.222 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.911 |
| Synth | 3.773 |
| Fsp3 | 0.778 |
| Mce-18 | 65.25 |
| Natural product-likeness | -0.611 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |