| General Information | |
|---|---|
| ZINC ID | ZINC000096913501 |
| Molecular Weight (Da) | 385 |
| SMILES | CCCCCOc1ccccc1-c1cc(C(=O)NC2CCCCCCC2)no1 |
| Molecular Formula | C23N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.237 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 28 |
| LogP | 6.224 |
| Activity (Ki) in nM | 1.82 |
| Polar Surface Area (PSA) | 64.36 |
| 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 | 1.09217536 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.57 |
| Ilogp | 4.49 |
| Xlogp3 | 6.3 |
| Wlogp | 5.75 |
| Mlogp | 3.28 |
| Silicos-it log p | 5.18 |
| Consensus log p | 5 |
| Esol log s | -5.89 |
| Esol solubility (mg/ml) | 4.96E-04 |
| Esol solubility (mol/l) | 1.29E-06 |
| Esol class | Moderately |
| Ali log s | -7.44 |
| Ali solubility (mg/ml) | 1.40E-05 |
| Ali solubility (mol/l) | 3.63E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.43 |
| Silicos-it solubility (mg/ml) | 1.42E-05 |
| Silicos-it solubility (mol/l) | 3.70E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.17 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.353 |
| Logd | 4.716 |
| Logp | 6.721 |
| F (20%) | 0.633 |
| F (30%) | 0.979 |
| Mdck | 1.60E-05 |
| Ppb | 0.9878 |
| Vdss | 1.993 |
| Fu | 0.0063 |
| Cyp1a2-inh | 0.593 |
| Cyp1a2-sub | 0.182 |
| Cyp2c19-inh | 0.802 |
| Cyp2c19-sub | 0.068 |
| Cl | 3.276 |
| T12 | 0.032 |
| H-ht | 0.555 |
| Dili | 0.944 |
| Roa | 0.445 |
| Fdamdd | 0.213 |
| Skinsen | 0.165 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.853 |
| Bcf | 1.471 |
| Igc50 | 5.213 |
| Lc50 | 6.033 |
| Lc50dm | 5.446 |
| Nr-ar | 0.071 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.935 |
| Nr-aromatase | 0.482 |
| Nr-er | 0.908 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.858 |
| Sr-are | 0.784 |
| Sr-atad5 | 0.934 |
| Sr-hse | 0.393 |
| Sr-mmp | 0.738 |
| Sr-p53 | 0.252 |
| Vol | 413.24 |
| Dense | 0.93 |
| Flex | 20 |
| Nstereo | 0.45 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.588 |
| Fsp3 | 2.162 |
| Mce-18 | 0.565 |
| Natural product-likeness | 36.667 |
| Alarm nmr | -1.135 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |