| General Information | |
|---|---|
| ZINC ID | ZINC000028864789 |
| Molecular Weight (Da) | 407 |
| SMILES | O=C(c1cn(Cc2ccc(F)cc2)c2ccccc2c1=O)c1cccc2ccccc12 |
| Molecular Formula | C27F1N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.159 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 6.219 |
| Activity (Ki) in nM | 223.872 |
| Polar Surface Area (PSA) | 39.07 |
| 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 | 1.20260918 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 26 |
| Fraction csp3 | 0.04 |
| Ilogp | 3.06 |
| Xlogp3 | 6.09 |
| Wlogp | 5.99 |
| Mlogp | 3.98 |
| Silicos-it log p | 6.36 |
| Consensus log p | 5.09 |
| Esol log s | -6.56 |
| Esol solubility (mg/ml) | 1.12E-04 |
| Esol solubility (mol/l) | 2.76E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.69 |
| Ali solubility (mg/ml) | 8.29E-05 |
| Ali solubility (mol/l) | 2.04E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.04 |
| Silicos-it solubility (mg/ml) | 3.72E-08 |
| Silicos-it solubility (mol/l) | 9.12E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.46 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 2.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.402 |
| Logd | 3.845 |
| Logp | 5.19 |
| F (20%) | 0.178 |
| F (30%) | 0.809 |
| Mdck | 1.37E-05 |
| Ppb | 1.0117 |
| Vdss | 0.615 |
| Fu | 0.005 |
| Cyp1a2-inh | 0.643 |
| Cyp1a2-sub | 0.186 |
| Cyp2c19-inh | 0.659 |
| Cyp2c19-sub | 0.058 |
| Cl | 2.528 |
| T12 | 0.008 |
| H-ht | 0.153 |
| Dili | 0.87 |
| Roa | 0.128 |
| Fdamdd | 0.85 |
| Skinsen | 0.209 |
| Ec | 0.003 |
| Ei | 0.75 |
| Respiratory | 0.063 |
| Bcf | 2.071 |
| Igc50 | 5.313 |
| Lc50 | 5.986 |
| Lc50dm | 7.066 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.043 |
| Nr-ahr | 0.658 |
| Nr-aromatase | 0.919 |
| Nr-er | 0.626 |
| Nr-er-lbd | 0.09 |
| Nr-ppar-gamma | 0.085 |
| Sr-are | 0.832 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.045 |
| Sr-mmp | 0.843 |
| Sr-p53 | 0.394 |
| Vol | 430.5 |
| Dense | 0.946 |
| Flex | 30 |
| Nstereo | 0.133 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.365 |
| Fsp3 | 2.047 |
| Mce-18 | 0.037 |
| Natural product-likeness | 26 |
| Alarm nmr | -1.03 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |