| General Information | |
|---|---|
| ZINC ID | ZINC000040975189 |
| Molecular Weight (Da) | 407 |
| SMILES | CCCCCn1cc(C(=O)N[C@H](C)c2ccccc2)c(=O)c2ccc(OCC)cc21 |
| Molecular Formula | C25N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.498 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 30 |
| LogP | 5.403 |
| Activity (Ki) in nM | 23.988 |
| Polar Surface Area (PSA) | 60.33 |
| 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 | 1.124 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.59 |
| Xlogp3 | 5.76 |
| Wlogp | 4.76 |
| Mlogp | 2.85 |
| Silicos-it log p | 5.33 |
| Consensus log p | 4.66 |
| Esol log s | -5.72 |
| Esol solubility (mg/ml) | 0.000768 |
| Esol solubility (mol/l) | 0.00000189 |
| Esol class | Moderately |
| Ali log s | -6.8 |
| Ali solubility (mg/ml) | 0.0000651 |
| Ali solubility (mol/l) | 0.00000016 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.19 |
| Silicos-it solubility (mg/ml) | 0.00000262 |
| Silicos-it solubility (mol/l) | 6.44E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.69 |
| 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 | 3 |
| Synthetic accessibility | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.905 |
| Logd | 4.042 |
| Logp | 5.128 |
| F (20%) | 0.028 |
| F (30%) | 0.988 |
| Mdck | 1.51E-05 |
| Ppb | 0.9664 |
| Vdss | 1.236 |
| Fu | 0.0172 |
| Cyp1a2-inh | 0.308 |
| Cyp1a2-sub | 0.506 |
| Cyp2c19-inh | 0.681 |
| Cyp2c19-sub | 0.085 |
| Cl | 2.524 |
| T12 | 0.045 |
| H-ht | 0.463 |
| Dili | 0.891 |
| Roa | 0.021 |
| Fdamdd | 0.912 |
| Skinsen | 0.196 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.044 |
| Bcf | 1.271 |
| Igc50 | 4.869 |
| Lc50 | 5.869 |
| Lc50dm | 5.785 |
| Nr-ar | 0.469 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.68 |
| Nr-aromatase | 0.891 |
| Nr-er | 0.255 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.087 |
| Sr-are | 0.47 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.282 |
| Sr-mmp | 0.494 |
| Sr-p53 | 0.609 |
| Vol | 439.923 |
| Dense | 0.923 |
| Flex | 0.526 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.504 |
| Synth | 2.57 |
| Fsp3 | 0.36 |
| Mce-18 | 36 |
| Natural product-likeness | -1.154 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |