| General Information | |
|---|---|
| ZINC ID | ZINC000095575321 |
| Molecular Weight (Da) | 384 |
| SMILES | CCCn1cc(C(=O)N[C@@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)c(=O)c2ccc(F)cc21 |
| Molecular Formula | C23F1N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.169 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 4.871 |
| Activity (Ki) in nM | 194.984 |
| 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 | 0.88017511 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.57 |
| Ilogp | 4.1 |
| Xlogp3 | 5.15 |
| Wlogp | 4.92 |
| Mlogp | 3.59 |
| Silicos-it log p | 4.92 |
| Consensus log p | 4.53 |
| Esol log s | -5.4 |
| Esol solubility (mg/ml) | 0.00152 |
| Esol solubility (mol/l) | 0.00000396 |
| Esol class | Moderately |
| Ali log s | -5.97 |
| Ali solubility (mg/ml) | 0.000413 |
| Ali solubility (mol/l) | 0.00000108 |
| Ali class | Moderately |
| Silicos-it logsw | -6.81 |
| Silicos-it solubility (mg/ml) | 0.0000594 |
| Silicos-it solubility (mol/l) | 0.00000015 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.99 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 4.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.935 |
| Logd | 4.013 |
| Logp | 5.316 |
| F (20%) | 0.009 |
| F (30%) | 0.119 |
| Mdck | - |
| Ppb | 87.77% |
| Vdss | 0.922 |
| Fu | 9.68% |
| Cyp1a2-inh | 0.204 |
| Cyp1a2-sub | 0.681 |
| Cyp2c19-inh | 0.781 |
| Cyp2c19-sub | 0.331 |
| Cl | 2.857 |
| T12 | 0.027 |
| H-ht | 0.496 |
| Dili | 0.309 |
| Roa | 0.194 |
| Fdamdd | 0.968 |
| Skinsen | 0.426 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.837 |
| Bcf | 1.6 |
| Igc50 | 4.662 |
| Lc50 | 5.565 |
| Lc50dm | 6.837 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.051 |
| Nr-aromatase | 0.897 |
| Nr-er | 0.151 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.698 |
| Sr-are | 0.527 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.263 |
| Sr-mmp | 0.747 |
| Sr-p53 | 0.686 |
| Vol | 401.961 |
| Dense | 0.956 |
| Flex | 0.238 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.844 |
| Synth | 4.274 |
| Fsp3 | 0.565 |
| Mce-18 | 91.5 |
| Natural product-likeness | -0.25 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |