| General Information | |
|---|---|
| ZINC ID | ZINC000045372938 |
| Molecular Weight (Da) | 412 |
| SMILES | CCCCCCC(C)(C)c1cc(NC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 |
| Molecular Formula | C27N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.059 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 6.843 |
| Activity (Ki) in nM | 213.796 |
| Polar Surface Area (PSA) | 38.33 |
| 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 | 0.9594174 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 4.92 |
| Xlogp3 | 8.61 |
| Wlogp | 7.31 |
| Mlogp | 5.09 |
| Silicos-it log p | 6.89 |
| Consensus log p | 6.57 |
| Esol log s | -7.44 |
| Esol solubility (mg/ml) | 0.0000151 |
| Esol solubility (mol/l) | 3.66E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.29 |
| Ali solubility (mg/ml) | 0.00000021 |
| Ali solubility (mol/l) | 5.12E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.05 |
| Silicos-it solubility (mg/ml) | 0.00000367 |
| Silicos-it solubility (mol/l) | 8.91E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.7 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 4.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.602 |
| Logd | 5.506 |
| Logp | 8.677 |
| F (20%) | 1 |
| F (30%) | 0.995 |
| Mdck | 9.42E-06 |
| Ppb | 0.9986 |
| Vdss | 5.969 |
| Fu | 0.0319 |
| Cyp1a2-inh | 0.093 |
| Cyp1a2-sub | 0.949 |
| Cyp2c19-inh | 0.726 |
| Cyp2c19-sub | 0.939 |
| Cl | 1.807 |
| T12 | 0.063 |
| H-ht | 0.892 |
| Dili | 0.462 |
| Roa | 0.125 |
| Fdamdd | 0.923 |
| Skinsen | 0.15 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.925 |
| Bcf | 3.275 |
| Igc50 | 5.097 |
| Lc50 | 7.03 |
| Lc50dm | 6.752 |
| Nr-ar | 0.057 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.493 |
| Nr-aromatase | 0.808 |
| Nr-er | 0.14 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.462 |
| Sr-are | 0.594 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.083 |
| Sr-mmp | 0.905 |
| Sr-p53 | 0.335 |
| Vol | 465.274 |
| Dense | 0.884 |
| Flex | 0.471 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.372 |
| Synth | 3.659 |
| Fsp3 | 0.667 |
| Mce-18 | 74.111 |
| Natural product-likeness | 1.074 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |