| General Information | |
|---|---|
| ZINC ID | ZINC000013864334 |
| Molecular Weight (Da) | 518 |
| SMILES | N#Cc1ccc(CCOC(=O)NC2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 |
| Molecular Formula | C31F2N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 145.188 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 38 |
| LogP | 6.618 |
| Activity (Ki) in nM | 6025.6 |
| Polar Surface Area (PSA) | 65.36 |
| 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 | 0.89920407 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.35 |
| Ilogp | 5.08 |
| Xlogp3 | 6.54 |
| Wlogp | 6.64 |
| Mlogp | 4.73 |
| Silicos-it log p | 6.85 |
| Consensus log p | 5.97 |
| Esol log s | -6.73 |
| Esol solubility (mg/ml) | 0.0000968 |
| Esol solubility (mol/l) | 0.00000018 |
| Esol class | Poorly sol |
| Ali log s | -7.71 |
| Ali solubility (mg/ml) | 0.0000101 |
| Ali solubility (mol/l) | 1.95E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.18 |
| Silicos-it solubility (mg/ml) | 3.39E-08 |
| Silicos-it solubility (mol/l) | 6.55E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.81 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.56 |
| Logd | 4.318 |
| Logp | 5.812 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 97.05% |
| Vdss | 1.901 |
| Fu | 1.30% |
| Cyp1a2-inh | 0.138 |
| Cyp1a2-sub | 0.955 |
| Cyp2c19-inh | 0.323 |
| Cyp2c19-sub | 0.446 |
| Cl | 7.513 |
| T12 | 0.002 |
| H-ht | 0.757 |
| Dili | 0.032 |
| Roa | 0.284 |
| Fdamdd | 0.972 |
| Skinsen | 0.096 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.602 |
| Bcf | 1.272 |
| Igc50 | 4.255 |
| Lc50 | 5.202 |
| Lc50dm | 7.374 |
| Nr-ar | 0.383 |
| Nr-ar-lbd | 0.071 |
| Nr-ahr | 0.005 |
| Nr-aromatase | 0.729 |
| Nr-er | 0.319 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.509 |
| Sr-are | 0.769 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.031 |
| Sr-mmp | 0.295 |
| Sr-p53 | 0.016 |
| Vol | 541.575 |
| Dense | 0.955 |
| Flex | 0.462 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.349 |
| Synth | 2.483 |
| Fsp3 | 0.355 |
| Mce-18 | 49.238 |
| Natural product-likeness | -1.053 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |