| General Information | |
|---|---|
| ZINC ID | ZINC000001553379 |
| Molecular Weight (Da) | 367 |
| SMILES | CCCCn1c2c(cc(C(=O)NCc3ccccc3)c1=O)CCCCCC2 |
| Molecular Formula | C23N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.213 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 5.423 |
| Activity (Ki) in nM | 1.413 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 1.02354157 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.47 |
| Xlogp3 | 5.01 |
| Wlogp | 4.09 |
| Mlogp | 3.72 |
| Silicos-it log p | 5.06 |
| Consensus log p | 4.27 |
| Esol log s | -5.14 |
| Esol solubility (mg/ml) | 0.00268 |
| Esol solubility (mol/l) | 0.00000732 |
| Esol class | Moderately |
| Ali log s | -5.82 |
| Ali solubility (mg/ml) | 0.000551 |
| Ali solubility (mol/l) | 0.0000015 |
| Ali class | Moderately |
| Silicos-it logsw | -7.25 |
| Silicos-it solubility (mg/ml) | 0.0000208 |
| Silicos-it solubility (mol/l) | 5.68E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.98 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.724 |
| Logd | 4.078 |
| Logp | 5.259 |
| F (20%) | 0.716 |
| F (30%) | 0.998 |
| Mdck | 1.75E-05 |
| Ppb | 0.9737 |
| Vdss | 2.209 |
| Fu | 0.0083 |
| Cyp1a2-inh | 0.623 |
| Cyp1a2-sub | 0.463 |
| Cyp2c19-inh | 0.863 |
| Cyp2c19-sub | 0.083 |
| Cl | 4.562 |
| T12 | 0.145 |
| H-ht | 0.812 |
| Dili | 0.266 |
| Roa | 0.644 |
| Fdamdd | 0.336 |
| Skinsen | 0.397 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.064 |
| Bcf | 1.245 |
| Igc50 | 5.062 |
| Lc50 | 5.552 |
| Lc50dm | 5.527 |
| Nr-ar | 0.059 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.628 |
| Nr-aromatase | 0.543 |
| Nr-er | 0.24 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.59 |
| Sr-are | 0.309 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.113 |
| Sr-mmp | 0.497 |
| Sr-p53 | 0.079 |
| Vol | 401.814 |
| Dense | 0.911 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.831 |
| Synth | 2.163 |
| Fsp3 | 0.478 |
| Mce-18 | 37.647 |
| Natural product-likeness | -1.177 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |