| General Information | |
|---|---|
| ZINC ID | ZINC000096928371 |
| Molecular Weight (Da) | 324 |
| SMILES | CCCCn1c2c(cc(C(=O)NCc3ccccc3)c1=O)CCC2 |
| Molecular Formula | C20N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.41 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 24 |
| LogP | 4.055 |
| Activity (Ki) in nM | 144.544 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.00017023 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.01 |
| Xlogp3 | 3.38 |
| Wlogp | 2.92 |
| Mlogp | 3.06 |
| Silicos-it log p | 4.32 |
| Consensus log p | 3.34 |
| Esol log s | -3.89 |
| Esol solubility (mg/ml) | 0.0419 |
| Esol solubility (mol/l) | 0.000129 |
| Esol class | Soluble |
| Ali log s | -4.13 |
| Ali solubility (mg/ml) | 0.024 |
| Ali solubility (mol/l) | 0.0000738 |
| Ali class | Moderately |
| Silicos-it logsw | -6.44 |
| Silicos-it solubility (mg/ml) | 0.000119 |
| Silicos-it solubility (mol/l) | 0.00000036 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.88 |
| 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 | 2.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.193 |
| Logd | 3.422 |
| Logp | 3.782 |
| F (20%) | 0.342 |
| F (30%) | 0.991 |
| Mdck | - |
| Ppb | 95.33% |
| Vdss | 1.588 |
| Fu | 2.18% |
| Cyp1a2-inh | 0.881 |
| Cyp1a2-sub | 0.544 |
| Cyp2c19-inh | 0.899 |
| Cyp2c19-sub | 0.246 |
| Cl | 4.523 |
| T12 | 0.263 |
| H-ht | 0.794 |
| Dili | 0.213 |
| Roa | 0.678 |
| Fdamdd | 0.258 |
| Skinsen | 0.193 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.051 |
| Bcf | 1.112 |
| Igc50 | 4.388 |
| Lc50 | 5.035 |
| Lc50dm | 5.367 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.71 |
| Nr-aromatase | 0.059 |
| Nr-er | 0.148 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.203 |
| Sr-are | 0.145 |
| Sr-atad5 | 0.03 |
| Sr-hse | 0.04 |
| Sr-mmp | 0.062 |
| Sr-p53 | 0.025 |
| Vol | 349.926 |
| Dense | 0.926 |
| Flex | 0.389 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.888 |
| Synth | 2.111 |
| Fsp3 | 0.4 |
| Mce-18 | 35.429 |
| Natural product-likeness | -1.321 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |