| General Information | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000049746092 |
| Molecular Weight (Da) | 533 |
| SMILES | N#CCc1c(C(=O)N2CCC(c3ccc(F)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C29Cl2F1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000049746092 |
| Molar Refractivity | 145.93 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 37 |
| LogP | 7.024 |
| Activity (Ki) in nM | 1 |
| Polar Surface Area (PSA) | 61.92 |
| Pharmacokinetic Properties | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000049746092 |
| 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 | + |
| Oatp2b1 inhibitor | - |
| Oatp1b1 inhibitor | + |
| Oatp1b3 inhibitor | + |
| Mate1 inhibitor | - |
| Oct2 inhibitor | + |
| Bsep inhibitor | + |
| 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 | 1.22 |
| Pharmacokinetic Properties | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.21 |
| Ilogp | 4.22 |
| Xlogp3 | 6.59 |
| Wlogp | 7.11 |
| Mlogp | 5.26 |
| Silicos-it log p | 6.68 |
| Consensus log p | 5.97 |
| Esol log s | -7.36 |
| Esol solubility (mg/ml) | 0.0000231 |
| Esol solubility (mol/l) | 4.34E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.69 |
| Ali solubility (mg/ml) | 0.0000109 |
| Ali solubility (mol/l) | 2.04E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.19 |
| Silicos-it solubility (mg/ml) | 3.46E-08 |
| Silicos-it solubility (mol/l) | 6.49E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.87 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 3.59 |
| Pharmacokinetic Properties | |
|---|---|
| Logs | -7.244 |
| Logd | 4.694 |
| Logp | 6.059 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.92% |
| Vdss | 1.024 |
| Fu | 1.57% |
| Cyp1a2-inh | 0.113 |
| Cyp1a2-sub | 0.618 |
| Cyp2c19-inh | 0.855 |
| Cyp2c19-sub | 0.079 |
| Cl | 3.557 |
| T12 | 0.01 |
| H-ht | 0.523 |
| Dili | 0.956 |
| Roa | 0.978 |
| Fdamdd | 0.741 |
| Skinsen | 0.023 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.541 |
| Bcf | 2.501 |
| Igc50 | 4.94 |
| Lc50 | 6.591 |
| Lc50dm | 6.178 |
| Nr-ar | 0.043 |
| Nr-ar-lbd | 0.12 |
| Nr-ahr | 0.325 |
| Nr-aromatase | 0.9 |
| Nr-er | 0.4 |
| Nr-er-lbd | 0.036 |
| Nr-ppar-gamma | 0.202 |
| Sr-are | 0.815 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.092 |
| Sr-mmp | 0.693 |
| Sr-p53 | 0.854 |
| Vol | 519.714 |
| Dense | 1.024 |
| Flex | 0.194 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.276 |
| Synth | 2.571 |
| Fsp3 | 0.207 |
| Mce-18 | 64 |
| Natural product-likeness | -1.5 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |