| General Information | |
|---|---|
| ZINC ID | ZINC000095579993 |
| Molecular Weight (Da) | 447 |
| SMILES | Cc1cccc(Cn2cc(C(=O)N[C@@H]3C(C)(C)[C@H]4CC[C@]3(C)C4)c(=O)c3ccc(F)cc32)c1 |
| Molecular Formula | C28F1N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.551 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 6.068 |
| Activity (Ki) in nM | 31.623 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.1521703 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.71 |
| Xlogp3 | 6.11 |
| Wlogp | 5.86 |
| Mlogp | 4.38 |
| Silicos-it log p | 6.13 |
| Consensus log p | 5.24 |
| Esol log s | -6.49 |
| Esol solubility (mg/ml) | 1.46E-04 |
| Esol solubility (mol/l) | 3.26E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.96 |
| Ali solubility (mg/ml) | 4.84E-05 |
| Ali solubility (mol/l) | 1.08E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.87 |
| Silicos-it solubility (mg/ml) | 6.08E-07 |
| Silicos-it solubility (mol/l) | 1.36E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.69 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 4.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.69 |
| Logd | 4.304 |
| Logp | 6.022 |
| F (20%) | 0.007 |
| F (30%) | 0.337 |
| Mdck | 1.51E-05 |
| Ppb | 0.9755 |
| Vdss | 0.878 |
| Fu | 0.0171 |
| Cyp1a2-inh | 0.111 |
| Cyp1a2-sub | 0.593 |
| Cyp2c19-inh | 0.789 |
| Cyp2c19-sub | 0.148 |
| Cl | 3.019 |
| T12 | 0.025 |
| H-ht | 0.577 |
| Dili | 0.219 |
| Roa | 0.14 |
| Fdamdd | 0.979 |
| Skinsen | 0.497 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.796 |
| Bcf | 2.253 |
| Igc50 | 5.011 |
| Lc50 | 5.765 |
| Lc50dm | 6.989 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.07 |
| Nr-aromatase | 0.905 |
| Nr-er | 0.245 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.86 |
| Sr-are | 0.554 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.481 |
| Sr-mmp | 0.805 |
| Sr-p53 | 0.452 |
| Vol | 471.975 |
| Dense | 0.945 |
| Flex | 27 |
| Nstereo | 0.185 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.58 |
| Fsp3 | 4.225 |
| Mce-18 | 0.429 |
| Natural product-likeness | 107.2 |
| Alarm nmr | -0.485 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |