| General Information | |
|---|---|
| ZINC ID | ZINC000299826888 |
| Molecular Weight (Da) | 432 |
| SMILES | CCCCCCc1ccc(O)cc1OCCCCCCCCCCCNC(=O)C1CC1 |
| Molecular Formula | C27N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.771 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 31 |
| LogP | 8.099 |
| Activity (Ki) in nM | 891.251 |
| Polar Surface Area (PSA) | 58.56 |
| 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 | 0.93430501 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.74 |
| Ilogp | 5.43 |
| Xlogp3 | 8.41 |
| Wlogp | 6.87 |
| Mlogp | 4.33 |
| Silicos-it log p | 7.91 |
| Consensus log p | 6.59 |
| Esol log s | -6.64 |
| Esol solubility (mg/ml) | 0.0000994 |
| Esol solubility (mol/l) | 0.00000023 |
| Esol class | Poorly sol |
| Ali log s | -9.51 |
| Ali solubility (mg/ml) | 0.00000013 |
| Ali solubility (mol/l) | 3.10E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.92 |
| Silicos-it solubility (mg/ml) | 0.00000052 |
| Silicos-it solubility (mol/l) | 1.21E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.96 |
| Lipinski number of violations | 1 |
| 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 | 3.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.513 |
| Logd | 4.796 |
| Logp | 7.901 |
| F (20%) | 0.998 |
| F (30%) | 0.999 |
| Mdck | - |
| Ppb | 97.87% |
| Vdss | 2.102 |
| Fu | 0.76% |
| Cyp1a2-inh | 0.11 |
| Cyp1a2-sub | 0.285 |
| Cyp2c19-inh | 0.517 |
| Cyp2c19-sub | 0.069 |
| Cl | 5.939 |
| T12 | 0.22 |
| H-ht | 0.193 |
| Dili | 0.221 |
| Roa | 0.132 |
| Fdamdd | 0.037 |
| Skinsen | 0.962 |
| Ec | 0.003 |
| Ei | 0.043 |
| Respiratory | 0.786 |
| Bcf | 1.181 |
| Igc50 | 5.673 |
| Lc50 | 4.13 |
| Lc50dm | 5.529 |
| Nr-ar | 0.068 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.446 |
| Nr-aromatase | 0.604 |
| Nr-er | 0.584 |
| Nr-er-lbd | 0.055 |
| Nr-ppar-gamma | 0.503 |
| Sr-are | 0.786 |
| Sr-atad5 | 0.042 |
| Sr-hse | 0.78 |
| Sr-mmp | 0.943 |
| Sr-p53 | 0.268 |
| Vol | 485.257 |
| Dense | 0.889 |
| Flex | 2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.233 |
| Synth | 2.22 |
| Fsp3 | 0.741 |
| Mce-18 | 23.404 |
| Natural product-likeness | -0.166 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |