| General Information | |
|---|---|
| ZINC ID | ZINC000299859166 |
| Molecular Weight (Da) | 355 |
| SMILES | COc1c(C)cc(-c2ccc(F)cc2)cc1C(=O)NC1CCCCCC1 |
| Molecular Formula | C22F1N1O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.007 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 5.546 |
| Activity (Ki) in nM | 60.256 |
| Polar Surface Area (PSA) | 38.33 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.07476222 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.99 |
| Xlogp3 | 5.61 |
| Wlogp | 5.68 |
| Mlogp | 4.27 |
| Silicos-it log p | 5.51 |
| Consensus log p | 5.01 |
| Esol log s | -5.59 |
| Esol solubility (mg/ml) | 0.000914 |
| Esol solubility (mol/l) | 0.00000257 |
| Esol class | Moderately |
| Ali log s | -6.18 |
| Ali solubility (mg/ml) | 0.000236 |
| Ali solubility (mol/l) | 0.00000066 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.38 |
| Silicos-it solubility (mg/ml) | 0.0000148 |
| Silicos-it solubility (mol/l) | 4.16E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.49 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 2.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.21 |
| Logd | 4.297 |
| Logp | 6.031 |
| F (20%) | 0.01 |
| F (30%) | 0.011 |
| Mdck | 1.64E-05 |
| Ppb | 0.9852 |
| Vdss | 0.77 |
| Fu | 0.0103 |
| Cyp1a2-inh | 0.647 |
| Cyp1a2-sub | 0.748 |
| Cyp2c19-inh | 0.742 |
| Cyp2c19-sub | 0.15 |
| Cl | 4.63 |
| T12 | 0.029 |
| H-ht | 0.347 |
| Dili | 0.3 |
| Roa | 0.06 |
| Fdamdd | 0.812 |
| Skinsen | 0.76 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.775 |
| Bcf | 1.906 |
| Igc50 | 4.839 |
| Lc50 | 5.67 |
| Lc50dm | 6.496 |
| Nr-ar | 0.732 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.623 |
| Nr-aromatase | 0.713 |
| Nr-er | 0.277 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.876 |
| Sr-are | 0.508 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.287 |
| Sr-mmp | 0.774 |
| Sr-p53 | 0.661 |
| Vol | 379.588 |
| Dense | 0.936 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.76 |
| Synth | 1.989 |
| Fsp3 | 0.409 |
| Mce-18 | 41.677 |
| Natural product-likeness | -0.943 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |