| General Information | |
|---|---|
| ZINC ID | ZINC000040973025 |
| Molecular Weight (Da) | 476 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(F)c(-n3cccc3)cc21 |
| Molecular Formula | C29F1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.652 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 5.97 |
| Activity (Ki) in nM | 141.254 |
| Polar Surface Area (PSA) | 56.03 |
| 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 | 0.93781268 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.71 |
| Xlogp3 | 6.15 |
| Wlogp | 6.24 |
| Mlogp | 4.05 |
| Silicos-it log p | 5.36 |
| Consensus log p | 5.3 |
| Esol log s | -6.45 |
| Esol solubility (mg/ml) | 0.000168 |
| Esol solubility (mol/l) | 0.00000035 |
| Esol class | Poorly sol |
| Ali log s | -7.11 |
| Ali solubility (mg/ml) | 0.0000369 |
| Ali solubility (mol/l) | 7.77E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.88 |
| Silicos-it solubility (mg/ml) | 0.0000062 |
| Silicos-it solubility (mol/l) | 0.00000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.83 |
| Lipinski number of violations | 0 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.037 |
| Logd | 4.572 |
| Logp | 6.078 |
| F (20%) | 0.001 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 95.35% |
| Vdss | 1.137 |
| Fu | 2.17% |
| Cyp1a2-inh | 0.149 |
| Cyp1a2-sub | 0.142 |
| Cyp2c19-inh | 0.852 |
| Cyp2c19-sub | 0.069 |
| Cl | 2.442 |
| T12 | 0.01 |
| H-ht | 0.815 |
| Dili | 0.219 |
| Roa | 0.093 |
| Fdamdd | 0.939 |
| Skinsen | 0.206 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.351 |
| Bcf | 2.263 |
| Igc50 | 4.812 |
| Lc50 | 5.647 |
| Lc50dm | 6.387 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.798 |
| Nr-aromatase | 0.893 |
| Nr-er | 0.35 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.034 |
| Sr-are | 0.779 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.924 |
| Sr-mmp | 0.759 |
| Sr-p53 | 0.923 |
| Vol | 494.348 |
| Dense | 0.961 |
| Flex | 0.267 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.438 |
| Synth | 3.931 |
| Fsp3 | 0.517 |
| Mce-18 | 81 |
| Natural product-likeness | -1.217 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |