| General Information | |
|---|---|
| ZINC ID | ZINC000040950641 |
| Molecular Weight (Da) | 478 |
| SMILES | CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCC(=O)NCCO)c1 |
| Molecular Formula | C29N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 141.244 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 34 |
| LogP | 7.967 |
| Activity (Ki) in nM | 79.433 |
| 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 | 0.74378967 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.76 |
| Ilogp | 5.39 |
| Xlogp3 | 8.8 |
| Wlogp | 7.03 |
| Mlogp | 4.28 |
| Silicos-it log p | 8.21 |
| Consensus log p | 6.74 |
| Esol log s | -7.02 |
| Esol solubility (mg/ml) | 0.0000452 |
| Esol solubility (mol/l) | 9.45E-08 |
| Esol class | Poorly sol |
| Ali log s | -10.34 |
| Ali solubility (mg/ml) | 0.00000002 |
| Ali solubility (mol/l) | 4.60E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -9.33 |
| Silicos-it solubility (mg/ml) | 0.00000022 |
| Silicos-it solubility (mol/l) | 4.67E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.97 |
| 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 | 3.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.309 |
| Logd | 4.674 |
| Logp | 8.07 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 1.24E-05 |
| Ppb | 0.9832 |
| Vdss | 1.125 |
| Fu | 0.015 |
| Cyp1a2-inh | 0.121 |
| Cyp1a2-sub | 0.205 |
| Cyp2c19-inh | 0.49 |
| Cyp2c19-sub | 0.063 |
| Cl | 7.295 |
| T12 | 0.277 |
| H-ht | 0.091 |
| Dili | 0.02 |
| Roa | 0.02 |
| Fdamdd | 0.06 |
| Skinsen | 0.96 |
| Ec | 0.004 |
| Ei | 0.182 |
| Respiratory | 0.248 |
| Bcf | 1.121 |
| Igc50 | 5.648 |
| Lc50 | 4.09 |
| Lc50dm | 5.382 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.116 |
| Nr-aromatase | 0.453 |
| Nr-er | 0.627 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.635 |
| Sr-are | 0.789 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.79 |
| Sr-mmp | 0.962 |
| Sr-p53 | 0.253 |
| Vol | 537.195 |
| Dense | 0.889 |
| Flex | 3.143 |
| 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 | 0.166 |
| Synth | 2.529 |
| Fsp3 | 0.759 |
| Mce-18 | 10 |
| Natural product-likeness | 0.08 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |