| General Information | |
|---|---|
| ZINC ID | ZINC000045370531 |
| Molecular Weight (Da) | 427 |
| SMILES | CCCCCCC(C)(C)c1cc(NC(=O)NC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 |
| Molecular Formula | C27N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.413 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 7.505 |
| Activity (Ki) in nM | 331.131 |
| Polar Surface Area (PSA) | 50.36 |
| 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 | 0.97651368 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 4.86 |
| Xlogp3 | 8.44 |
| Wlogp | 7.11 |
| Mlogp | 5.05 |
| Silicos-it log p | 6.12 |
| Consensus log p | 6.32 |
| Esol log s | -7.35 |
| Esol solubility (mg/ml) | 0.000019 |
| Esol solubility (mol/l) | 4.45E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.37 |
| Ali solubility (mg/ml) | 0.00000018 |
| Ali solubility (mol/l) | 4.30E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.09 |
| Silicos-it solubility (mg/ml) | 0.00000348 |
| Silicos-it solubility (mol/l) | 8.17E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.91 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.015 |
| Logd | 5.901 |
| Logp | 8.933 |
| F (20%) | 0.966 |
| F (30%) | 0.942 |
| Mdck | - |
| Ppb | 100.66% |
| Vdss | 3.773 |
| Fu | 2.30% |
| Cyp1a2-inh | 0.123 |
| Cyp1a2-sub | 0.941 |
| Cyp2c19-inh | 0.858 |
| Cyp2c19-sub | 0.939 |
| Cl | 3.147 |
| T12 | 0.044 |
| H-ht | 0.903 |
| Dili | 0.335 |
| Roa | 0.202 |
| Fdamdd | 0.939 |
| Skinsen | 0.167 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.862 |
| Bcf | 2.714 |
| Igc50 | 5.192 |
| Lc50 | 6.986 |
| Lc50dm | 7.015 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.547 |
| Nr-aromatase | 0.279 |
| Nr-er | 0.169 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.038 |
| Sr-are | 0.594 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.077 |
| Sr-mmp | 0.966 |
| Sr-p53 | 0.278 |
| Vol | 476.27 |
| Dense | 0.895 |
| Flex | 0.529 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.355 |
| Synth | 3.726 |
| Fsp3 | 0.667 |
| Mce-18 | 74.111 |
| Natural product-likeness | 0.87 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |