| General Information | |
|---|---|
| ZINC ID | ZINC000040951618 |
| Molecular Weight (Da) | 464 |
| SMILES | CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1 |
| Molecular Formula | C28N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.643 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 33 |
| LogP | 7.511 |
| Activity (Ki) in nM | 30.2 |
| 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 | 0.74770605 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.75 |
| Ilogp | 5.43 |
| Xlogp3 | 8.26 |
| Wlogp | 6.64 |
| Mlogp | 4.09 |
| Silicos-it log p | 7.78 |
| Consensus log p | 6.44 |
| Esol log s | -6.67 |
| Esol solubility (mg/ml) | 0.0000998 |
| Esol solubility (mol/l) | 0.00000021 |
| Esol class | Poorly sol |
| Ali log s | -9.78 |
| Ali solubility (mg/ml) | 7.75E-08 |
| Ali solubility (mol/l) | 1.67E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.94 |
| Silicos-it solubility (mg/ml) | 0.00000053 |
| Silicos-it solubility (mol/l) | 1.15E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.26 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| 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 | 3.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.385 |
| Logd | 4.606 |
| Logp | 7.65 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 1.35E-05 |
| Ppb | 0.9801 |
| Vdss | 0.981 |
| Fu | 0.0159 |
| Cyp1a2-inh | 0.14 |
| Cyp1a2-sub | 0.258 |
| Cyp2c19-inh | 0.539 |
| Cyp2c19-sub | 0.066 |
| Cl | 7.646 |
| T12 | 0.319 |
| H-ht | 0.099 |
| Dili | 0.021 |
| Roa | 0.021 |
| Fdamdd | 0.062 |
| Skinsen | 0.958 |
| Ec | 0.004 |
| Ei | 0.173 |
| Respiratory | 0.2 |
| Bcf | 1.158 |
| Igc50 | 5.546 |
| Lc50 | 4.228 |
| Lc50dm | 5.287 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.13 |
| Nr-aromatase | 0.504 |
| Nr-er | 0.643 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.544 |
| Sr-are | 0.785 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.774 |
| Sr-mmp | 0.961 |
| Sr-p53 | 0.313 |
| Vol | 519.899 |
| Dense | 0.891 |
| Flex | 3 |
| 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 | 0.189 |
| Synth | 2.509 |
| Fsp3 | 0.75 |
| Mce-18 | 10 |
| Natural product-likeness | 0.082 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |