| General Information | |
|---|---|
| ZINC ID | ZINC000096938366 |
| Molecular Weight (Da) | 377 |
| SMILES | CCCCCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21 |
| Molecular Formula | C25N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.192 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 6.467 |
| Activity (Ki) in nM | 933.254 |
| Polar Surface Area (PSA) | 25.24 |
| 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 | 1.07611823 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.28 |
| Xlogp3 | 6.45 |
| Wlogp | 6.01 |
| Mlogp | 4.68 |
| Silicos-it log p | 5.76 |
| Consensus log p | 5.44 |
| Esol log s | -6.05 |
| Esol solubility (mg/ml) | 0.000333 |
| Esol solubility (mol/l) | 0.00000088 |
| Esol class | Poorly sol |
| Ali log s | -6.77 |
| Ali solubility (mg/ml) | 0.0000633 |
| Ali solubility (mol/l) | 0.00000016 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.56 |
| Silicos-it solubility (mg/ml) | 0.0000103 |
| Silicos-it solubility (mol/l) | 2.74E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.02 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.989 |
| Logd | 4.523 |
| Logp | 6.583 |
| F (20%) | 0.623 |
| F (30%) | 0.711 |
| Mdck | - |
| Ppb | 96.81% |
| Vdss | 1.358 |
| Fu | 1.35% |
| Cyp1a2-inh | 0.471 |
| Cyp1a2-sub | 0.247 |
| Cyp2c19-inh | 0.776 |
| Cyp2c19-sub | 0.063 |
| Cl | 4.38 |
| T12 | 0.043 |
| H-ht | 0.774 |
| Dili | 0.886 |
| Roa | 0.217 |
| Fdamdd | 0.882 |
| Skinsen | 0.677 |
| Ec | 0.003 |
| Ei | 0.099 |
| Respiratory | 0.601 |
| Bcf | 1.823 |
| Igc50 | 5.31 |
| Lc50 | 5.731 |
| Lc50dm | 5.248 |
| Nr-ar | 0.244 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.514 |
| Nr-aromatase | 0.811 |
| Nr-er | 0.375 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.681 |
| Sr-atad5 | 0.022 |
| Sr-hse | 0.618 |
| Sr-mmp | 0.696 |
| Sr-p53 | 0.631 |
| Vol | 419.059 |
| Dense | 0.898 |
| Flex | 0.364 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.439 |
| Synth | 2.013 |
| Fsp3 | 0.48 |
| Mce-18 | 45.405 |
| Natural product-likeness | -0.92 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |