| General Information | |
|---|---|
| ZINC ID | ZINC000299840577 |
| Molecular Weight (Da) | 500 |
| SMILES | COc1ccc(-c2cnc3c(c2)cc(C(=O)NC2CCC(C)CC2)c(=O)n3Cc2ccc(F)cc2)cc1 |
| Molecular Formula | C30F1N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 141.746 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 37 |
| LogP | 6.125 |
| Activity (Ki) in nM | 3235.94 |
| Polar Surface Area (PSA) | 73.22 |
| 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 | 1.141 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.3 |
| Xlogp3 | 5.52 |
| Wlogp | 5.99 |
| Mlogp | 4.67 |
| Silicos-it log p | 5.82 |
| Consensus log p | 5.26 |
| Esol log s | -6.39 |
| Esol solubility (mg/ml) | 0.000202 |
| Esol solubility (mol/l) | 0.0000004 |
| Esol class | Poorly sol |
| Ali log s | -6.82 |
| Ali solubility (mg/ml) | 0.0000762 |
| Ali solubility (mol/l) | 0.00000015 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.67 |
| Silicos-it solubility (mg/ml) | 0.0000001 |
| Silicos-it solubility (mol/l) | 2.13E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.43 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.112 |
| Logd | 4.384 |
| Logp | 5.909 |
| F (20%) | 0.017 |
| F (30%) | 0.846 |
| Mdck | - |
| Ppb | 98.49% |
| Vdss | 2.017 |
| Fu | 0.72% |
| Cyp1a2-inh | 0.161 |
| Cyp1a2-sub | 0.161 |
| Cyp2c19-inh | 0.465 |
| Cyp2c19-sub | 0.069 |
| Cl | 5.299 |
| T12 | 0.017 |
| H-ht | 0.838 |
| Dili | 0.881 |
| Roa | 0.274 |
| Fdamdd | 0.744 |
| Skinsen | 0.158 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.271 |
| Bcf | 1.242 |
| Igc50 | 5.056 |
| Lc50 | 5.36 |
| Lc50dm | 6.727 |
| Nr-ar | 0.042 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.252 |
| Nr-aromatase | 0.871 |
| Nr-er | 0.536 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.804 |
| Sr-are | 0.741 |
| Sr-atad5 | 0.05 |
| Sr-hse | 0.57 |
| Sr-mmp | 0.737 |
| Sr-p53 | 0.762 |
| Vol | 518.445 |
| Dense | 0.963 |
| Flex | 0.226 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.377 |
| Synth | 2.423 |
| Fsp3 | 0.3 |
| Mce-18 | 64.615 |
| Natural product-likeness | -1.198 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |