| General Information | |
|---|---|
| ZINC ID | ZINC000095554033 |
| Molecular Weight (Da) | 455 |
| SMILES | C[C@@H]1Oc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn(c23)[C@@H]1c1ccccc1 |
| Molecular Formula | C29N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.592 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 34 |
| LogP | 5.26 |
| Activity (Ki) in nM | 331.131 |
| Polar Surface Area (PSA) | 60.33 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 1.068 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.45 |
| Ilogp | 4.36 |
| Xlogp3 | 5.56 |
| Wlogp | 5.07 |
| Mlogp | 3.65 |
| Silicos-it log p | 4.53 |
| Consensus log p | 4.63 |
| Esol log s | -6.25 |
| Esol solubility (mg/ml) | 0.000258 |
| Esol solubility (mol/l) | 0.00000056 |
| Esol class | Poorly sol |
| Ali log s | -6.59 |
| Ali solubility (mg/ml) | 0.000117 |
| Ali solubility (mol/l) | 0.00000025 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.45 |
| Silicos-it solubility (mg/ml) | 0.000016 |
| Silicos-it solubility (mol/l) | 3.52E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.13 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 6.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.29 |
| Logd | 4.391 |
| Logp | 5.431 |
| F (20%) | 0.002 |
| F (30%) | 0.026 |
| Mdck | 1.84E-05 |
| Ppb | 0.944 |
| Vdss | 0.558 |
| Fu | 0.0202 |
| Cyp1a2-inh | 0.136 |
| Cyp1a2-sub | 0.108 |
| Cyp2c19-inh | 0.711 |
| Cyp2c19-sub | 0.111 |
| Cl | 2.307 |
| T12 | 0.011 |
| H-ht | 0.906 |
| Dili | 0.475 |
| Roa | 0.139 |
| Fdamdd | 0.684 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.595 |
| Bcf | 3.039 |
| Igc50 | 4.883 |
| Lc50 | 5.8 |
| Lc50dm | 6.328 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.824 |
| Nr-aromatase | 0.214 |
| Nr-er | 0.271 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.074 |
| Sr-are | 0.712 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.876 |
| Sr-mmp | 0.755 |
| Sr-p53 | 0.799 |
| Vol | 474.881 |
| Dense | 0.957 |
| Flex | 0.114 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.601 |
| Synth | 4.611 |
| Fsp3 | 0.448 |
| Mce-18 | 132.143 |
| Natural product-likeness | -0.403 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |