| General Information | |
|---|---|
| ZINC ID | ZINC000013679520 |
| Molecular Weight (Da) | 404 |
| SMILES | CCCCCCC(C)(C)/C=CC/C=CC/C=CC/C=CCCCC(=O)NCCO |
| Molecular Formula | C26N1O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.191 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 29 |
| LogP | 6.849 |
| Activity (Ki) in nM | 7.0795 |
| Polar Surface Area (PSA) | 49.33 |
| 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 | 0.566 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.65 |
| Ilogp | 4.63 |
| Xlogp3 | 6.19 |
| Wlogp | 6.66 |
| Mlogp | 4.47 |
| Silicos-it log p | 4.72 |
| Consensus log p | 5.06 |
| Esol log s | -6.67 |
| Esol solubility (mg/ml) | 0.000101 |
| Esol solubility (mol/l) | 0.00000021 |
| Esol class | Poorly sol |
| Ali log s | -7.22 |
| Ali solubility (mg/ml) | 0.0000284 |
| Ali solubility (mol/l) | 0.00000006 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.05 |
| Silicos-it solubility (mg/ml) | 0.00000426 |
| Silicos-it solubility (mol/l) | 8.99E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.79 |
| Lipinski number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 3.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.761 |
| Logd | 3.797 |
| Logp | 3.379 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 98.56% |
| Vdss | 1.513 |
| Fu | 1.29% |
| Cyp1a2-inh | 0.127 |
| Cyp1a2-sub | 0.88 |
| Cyp2c19-inh | 0.31 |
| Cyp2c19-sub | 0.216 |
| Cl | 4.29 |
| T12 | 0.947 |
| H-ht | 0.117 |
| Dili | 0.009 |
| Roa | 0.003 |
| Fdamdd | 0.155 |
| Skinsen | 0.961 |
| Ec | 0.004 |
| Ei | 0.047 |
| Respiratory | 0.906 |
| Bcf | 1.148 |
| Igc50 | 5.124 |
| Lc50 | 2.703 |
| Lc50dm | 4.36 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.003 |
| Nr-aromatase | 0.18 |
| Nr-er | 0.103 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.863 |
| Sr-are | 0.68 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.923 |
| Sr-mmp | 0.526 |
| Sr-p53 | 0.247 |
| Vol | 473.647 |
| Dense | 0.852 |
| Flex | 3.8 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.199 |
| Synth | 3.07 |
| Fsp3 | 0.654 |
| Mce-18 | 0 |
| Natural product-likeness | 0.685 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |