| General Information | |
|---|---|
| ZINC ID | ZINC000045353236 |
| Molecular Weight (Da) | 432 |
| SMILES | Fc1ccc(C[C@H]2CC[C@H](c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2)cc1F |
| Molecular Formula | C24Cl2F2N1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.121 |
| HBA | 0 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 8.069 |
| Activity (Ki) in nM | 72.4436 |
| Polar Surface Area (PSA) | 3.24 |
| 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 | 0.93 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 4.45 |
| Xlogp3 | 7.73 |
| Wlogp | 7.61 |
| Mlogp | 6.98 |
| Silicos-it log p | 7.26 |
| Consensus log p | 6.81 |
| Esol log s | -7.59 |
| Esol solubility (mg/ml) | 0.0000112 |
| Esol solubility (mol/l) | 0.00000002 |
| Esol class | Poorly sol |
| Ali log s | -7.64 |
| Ali solubility (mg/ml) | 0.00000989 |
| Ali solubility (mol/l) | 2.29E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.78 |
| Silicos-it solubility (mg/ml) | 7.14E-08 |
| Silicos-it solubility (mol/l) | 1.65E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.45 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.595 |
| Logd | 5.248 |
| Logp | 7.414 |
| F (20%) | 0.001 |
| F (30%) | 0.021 |
| Mdck | - |
| Ppb | 101.08% |
| Vdss | 0.702 |
| Fu | 0.99% |
| Cyp1a2-inh | 0.335 |
| Cyp1a2-sub | 0.312 |
| Cyp2c19-inh | 0.684 |
| Cyp2c19-sub | 0.061 |
| Cl | 5.288 |
| T12 | 0.012 |
| H-ht | 0.477 |
| Dili | 0.859 |
| Roa | 0.083 |
| Fdamdd | 0.977 |
| Skinsen | 0.047 |
| Ec | 0.003 |
| Ei | 0.052 |
| Respiratory | 0.045 |
| Bcf | 2.869 |
| Igc50 | 5.3 |
| Lc50 | 6.735 |
| Lc50dm | 6.907 |
| Nr-ar | 0.199 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.088 |
| Nr-aromatase | 0.646 |
| Nr-er | 0.424 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.038 |
| Sr-are | 0.639 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.039 |
| Sr-mmp | 0.81 |
| Sr-p53 | 0.783 |
| Vol | 419.26 |
| Dense | 1.028 |
| Flex | 0.167 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.413 |
| Synth | 2.919 |
| Fsp3 | 0.25 |
| Mce-18 | 73.333 |
| Natural product-likeness | -1.04 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |