| General Information | |
|---|---|
| ZINC ID | ZINC000045496765 |
| Molecular Weight (Da) | 474 |
| SMILES | CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCC(=O)NC2CC2)c1 |
| Molecular Formula | C30N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 142.162 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 34 |
| LogP | 8.996 |
| Activity (Ki) in nM | 158.489 |
| 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 | 1.06937575 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.77 |
| Ilogp | 5.57 |
| Xlogp3 | 10.04 |
| Wlogp | 8.14 |
| Mlogp | 4.91 |
| Silicos-it log p | 8.86 |
| Consensus log p | 7.5 |
| Esol log s | -7.85 |
| Esol solubility (mg/ml) | 0.00000674 |
| Esol solubility (mol/l) | 1.42E-08 |
| Esol class | Poorly sol |
| Ali log s | -11.2 |
| Ali solubility (mg/ml) | 2.99E-09 |
| Ali solubility (mol/l) | 6.32E-12 |
| Ali class | Insoluble |
| Silicos-it logsw | -9.7 |
| Silicos-it solubility (mg/ml) | 9.45E-08 |
| Silicos-it solubility (mol/l) | 2.00E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.06 |
| 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 | 3.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.867 |
| Logd | 5.151 |
| Logp | 8.985 |
| F (20%) | 0.999 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 99.04% |
| Vdss | 1.622 |
| Fu | 1.25% |
| Cyp1a2-inh | 0.089 |
| Cyp1a2-sub | 0.228 |
| Cyp2c19-inh | 0.565 |
| Cyp2c19-sub | 0.074 |
| Cl | 5.704 |
| T12 | 0.079 |
| H-ht | 0.204 |
| Dili | 0.046 |
| Roa | 0.045 |
| Fdamdd | 0.498 |
| Skinsen | 0.956 |
| Ec | 0.004 |
| Ei | 0.085 |
| Respiratory | 0.79 |
| Bcf | 1.15 |
| Igc50 | 5.72 |
| Lc50 | 4.105 |
| Lc50dm | 5.777 |
| Nr-ar | 0.048 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.057 |
| Nr-aromatase | 0.386 |
| Nr-er | 0.705 |
| Nr-er-lbd | 0.023 |
| Nr-ppar-gamma | 0.85 |
| Sr-are | 0.742 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.611 |
| Sr-mmp | 0.961 |
| Sr-p53 | 0.111 |
| Vol | 537.145 |
| Dense | 0.881 |
| Flex | 2.1 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.188 |
| Synth | 2.503 |
| Fsp3 | 0.767 |
| Mce-18 | 29.585 |
| Natural product-likeness | -0.115 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |