| General Information | |
|---|---|
| ZINC ID | ZINC000040957011 |
| Molecular Weight (Da) | 517 |
| SMILES | CCCCC#Cc1ccc(-c2c(C)c(C(=O)NCCCCCC)nn2-c2ccc(Cl)cc2Cl)s1 |
| Molecular Formula | C27Cl2N3O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.049 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 34 |
| LogP | 9.825 |
| Activity (Ki) in nM | 263.027 |
| Polar Surface Area (PSA) | 75.16 |
| 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 | 1.091 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.41 |
| Ilogp | 5.52 |
| Xlogp3 | 9.14 |
| Wlogp | 8.15 |
| Mlogp | 5.59 |
| Silicos-it log p | 9.22 |
| Consensus log p | 7.52 |
| Esol log s | -8.42 |
| Esol solubility (mg/ml) | 0.00000195 |
| Esol solubility (mol/l) | 3.78E-09 |
| Esol class | Poorly sol |
| Ali log s | -10.61 |
| Ali solubility (mg/ml) | 1.26E-08 |
| Ali solubility (mol/l) | 2.43E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -10.23 |
| Silicos-it solubility (mg/ml) | 3.03E-08 |
| Silicos-it solubility (mol/l) | 5.87E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.96 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.35 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.454 |
| Logd | 5.103 |
| Logp | 8.374 |
| F (20%) | 0.016 |
| F (30%) | 0.824 |
| Mdck | 5.09E-06 |
| Ppb | 1.0166 |
| Vdss | 3.983 |
| Fu | 0.0076 |
| Cyp1a2-inh | 0.21 |
| Cyp1a2-sub | 0.455 |
| Cyp2c19-inh | 0.876 |
| Cyp2c19-sub | 0.324 |
| Cl | 4.643 |
| T12 | 0.005 |
| H-ht | 0.662 |
| Dili | 0.965 |
| Roa | 0.059 |
| Fdamdd | 0.244 |
| Skinsen | 0.685 |
| Ec | 0.003 |
| Ei | 0.027 |
| Respiratory | 0.105 |
| Bcf | 1.325 |
| Igc50 | 5.721 |
| Lc50 | 6.523 |
| Lc50dm | 6.281 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.389 |
| Nr-ahr | 0.955 |
| Nr-aromatase | 0.949 |
| Nr-er | 0.944 |
| Nr-er-lbd | 0.037 |
| Nr-ppar-gamma | 0.941 |
| Sr-are | 0.964 |
| Sr-atad5 | 0.888 |
| Sr-hse | 0.738 |
| Sr-mmp | 0.952 |
| Sr-p53 | 0.956 |
| Vol | 514.226 |
| Dense | 1.002 |
| Flex | 0.611 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 5 |
| Qed | 0.219 |
| Synth | 2.785 |
| Fsp3 | 0.407 |
| Mce-18 | 19 |
| Natural product-likeness | -0.77 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |