| General Information | |
|---|---|
| ZINC ID | ZINC000013676001 |
| Molecular Weight (Da) | 408 |
| SMILES | CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1 |
| Molecular Formula | C24N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.417 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 29 |
| LogP | 6.14 |
| Activity (Ki) in nM | 158.489 |
| Polar Surface Area (PSA) | 78.79 |
| 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 | 0.80200475 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.71 |
| Ilogp | 5.05 |
| Xlogp3 | 6.3 |
| Wlogp | 5.12 |
| Mlogp | 3.28 |
| Silicos-it log p | 6.4 |
| Consensus log p | 5.23 |
| Esol log s | -5.24 |
| Esol solubility (mg/ml) | 0.00237 |
| Esol solubility (mol/l) | 0.00000582 |
| Esol class | Moderately |
| Ali log s | -7.74 |
| Ali solubility (mg/ml) | 0.00000736 |
| Ali solubility (mol/l) | 1.81E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.77 |
| Silicos-it solubility (mg/ml) | 0.00000697 |
| Silicos-it solubility (mol/l) | 1.71E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.31 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.35 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.774 |
| Logd | 4.148 |
| Logp | 5.842 |
| F (20%) | 0.999 |
| F (30%) | 1 |
| Mdck | 2.54E-05 |
| Ppb | 0.9675 |
| Vdss | 0.636 |
| Fu | 0.015 |
| Cyp1a2-inh | 0.439 |
| Cyp1a2-sub | 0.187 |
| Cyp2c19-inh | 0.701 |
| Cyp2c19-sub | 0.063 |
| Cl | 9.852 |
| T12 | 0.72 |
| H-ht | 0.148 |
| Dili | 0.027 |
| Roa | 0.018 |
| Fdamdd | 0.118 |
| Skinsen | 0.955 |
| Ec | 0.003 |
| Ei | 0.14 |
| Respiratory | 0.05 |
| Bcf | 0.819 |
| Igc50 | 5.252 |
| Lc50 | 4.304 |
| Lc50dm | 4.802 |
| Nr-ar | 0.034 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.645 |
| Nr-aromatase | 0.341 |
| Nr-er | 0.593 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.662 |
| Sr-are | 0.656 |
| Sr-atad5 | 0.105 |
| Sr-hse | 0.756 |
| Sr-mmp | 0.941 |
| Sr-p53 | 0.845 |
| Vol | 450.715 |
| Dense | 0.904 |
| Flex | 2.714 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.295 |
| Synth | 2.24 |
| Fsp3 | 0.708 |
| Mce-18 | 7 |
| Natural product-likeness | 0.129 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |