| General Information | |
|---|---|
| ZINC ID | ZINC000042806178 |
| Molecular Weight (Da) | 537 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Oc3ccc(F)c(Cl)c3)ccc21 |
| Molecular Formula | C31Cl1F1N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 144.133 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 38 |
| LogP | 7.683 |
| Activity (Ki) in nM | 16.218 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.12778425 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.48 |
| Ilogp | 5.12 |
| Xlogp3 | 7.91 |
| Wlogp | 7.9 |
| Mlogp | 5.12 |
| Silicos-it log p | 7.09 |
| Consensus log p | 6.63 |
| Esol log s | -7.87 |
| Esol solubility (mg/ml) | 0.00000723 |
| Esol solubility (mol/l) | 1.35E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.03 |
| Ali solubility (mg/ml) | 0.0000005 |
| Ali solubility (mol/l) | 9.41E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.79 |
| Silicos-it solubility (mg/ml) | 8.79E-08 |
| Silicos-it solubility (mol/l) | 1.64E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.96 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.523 |
| Logd | 4.929 |
| Logp | 6.936 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 1.68E-05 |
| Ppb | 0.9965 |
| Vdss | 0.453 |
| Fu | 0.008 |
| Cyp1a2-inh | 0.112 |
| Cyp1a2-sub | 0.16 |
| Cyp2c19-inh | 0.699 |
| Cyp2c19-sub | 0.068 |
| Cl | 2.72 |
| T12 | 0.004 |
| H-ht | 0.875 |
| Dili | 0.534 |
| Roa | 0.269 |
| Fdamdd | 0.942 |
| Skinsen | 0.161 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.824 |
| Bcf | 2.211 |
| Igc50 | 5.479 |
| Lc50 | 6.195 |
| Lc50dm | 6.795 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.789 |
| Nr-aromatase | 0.937 |
| Nr-er | 0.394 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.043 |
| Sr-are | 0.822 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.909 |
| Sr-mmp | 0.875 |
| Sr-p53 | 0.881 |
| Vol | 539.308 |
| Dense | 0.994 |
| Flex | 0.29 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.304 |
| Synth | 3.788 |
| Fsp3 | 0.484 |
| Mce-18 | 82.783 |
| Natural product-likeness | -1.263 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |