| General Information | |
|---|---|
| ZINC ID | ZINC000049761979 |
| Molecular Weight (Da) | 549 |
| SMILES | N#CCc1c(C(=O)N2CCC(O)(c3ccc(F)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C29Cl2F1N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 147.371 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 38 |
| LogP | 5.696 |
| Activity (Ki) in nM | 3.02 |
| Polar Surface Area (PSA) | 82.15 |
| 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 | 1.066 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.21 |
| Ilogp | 4.06 |
| Xlogp3 | 5.51 |
| Wlogp | 6.11 |
| Mlogp | 4.45 |
| Silicos-it log p | 6.18 |
| Consensus log p | 5.26 |
| Esol log s | -6.77 |
| Esol solubility (mg/ml) | 0.0000934 |
| Esol solubility (mol/l) | 0.00000017 |
| Esol class | Poorly sol |
| Ali log s | -6.99 |
| Ali solubility (mg/ml) | 0.0000557 |
| Ali solubility (mol/l) | 0.0000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.81 |
| Silicos-it solubility (mg/ml) | 8.45E-08 |
| Silicos-it solubility (mol/l) | 1.54E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.74 |
| 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 | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.125 |
| Logd | 4.148 |
| Logp | 4.572 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 95.22% |
| Vdss | 0.532 |
| Fu | 4.38% |
| Cyp1a2-inh | 0.201 |
| Cyp1a2-sub | 0.436 |
| Cyp2c19-inh | 0.832 |
| Cyp2c19-sub | 0.065 |
| Cl | 3.33 |
| T12 | 0.01 |
| H-ht | 0.426 |
| Dili | 0.944 |
| Roa | 0.971 |
| Fdamdd | 0.8 |
| Skinsen | 0.021 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.919 |
| Bcf | 2.062 |
| Igc50 | 4.59 |
| Lc50 | 6.169 |
| Lc50dm | 5.776 |
| Nr-ar | 0.05 |
| Nr-ar-lbd | 0.274 |
| Nr-ahr | 0.463 |
| Nr-aromatase | 0.866 |
| Nr-er | 0.426 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.599 |
| Sr-are | 0.819 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.059 |
| Sr-mmp | 0.815 |
| Sr-p53 | 0.907 |
| Vol | 528.505 |
| Dense | 1.037 |
| 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 | 0.323 |
| Synth | 2.737 |
| Fsp3 | 0.207 |
| Mce-18 | 68.571 |
| Natural product-likeness | -1.303 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |