| General Information | |
|---|---|
| ZINC ID | ZINC000045505924 |
| Molecular Weight (Da) | 503 |
| SMILES | COCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1 |
| Molecular Formula | C24Cl2N4O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.42 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 6.566 |
| Activity (Ki) in nM | 2754.229 |
| Polar Surface Area (PSA) | 87.63 |
| 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 | 0.964 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.96 |
| Xlogp3 | 5.66 |
| Wlogp | 5.04 |
| Mlogp | 4.17 |
| Silicos-it log p | 5.98 |
| Consensus log p | 5.16 |
| Esol log s | -6.49 |
| Esol solubility (mg/ml) | 0.000163 |
| Esol solubility (mol/l) | 0.00000032 |
| Esol class | Poorly sol |
| Ali log s | -7.26 |
| Ali solubility (mg/ml) | 0.0000274 |
| Ali solubility (mol/l) | 5.43E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.49 |
| Silicos-it solubility (mg/ml) | 0.0000163 |
| Silicos-it solubility (mol/l) | 3.23E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.35 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.178 |
| Logd | 4.453 |
| Logp | 5.415 |
| F (20%) | 0.005 |
| F (30%) | 0.008 |
| Mdck | 8.35E-06 |
| Ppb | 1.0047 |
| Vdss | 0.918 |
| Fu | 0.0157 |
| Cyp1a2-inh | 0.143 |
| Cyp1a2-sub | 0.813 |
| Cyp2c19-inh | 0.882 |
| Cyp2c19-sub | 0.814 |
| Cl | 5.7 |
| T12 | 0.007 |
| H-ht | 0.981 |
| Dili | 0.976 |
| Roa | 0.32 |
| Fdamdd | 0.155 |
| Skinsen | 0.19 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.494 |
| Bcf | 1.607 |
| Igc50 | 5.071 |
| Lc50 | 6.46 |
| Lc50dm | 6.097 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.621 |
| Nr-ahr | 0.972 |
| Nr-aromatase | 0.96 |
| Nr-er | 0.904 |
| Nr-er-lbd | 0.244 |
| Nr-ppar-gamma | 0.945 |
| Sr-are | 0.967 |
| Sr-atad5 | 0.771 |
| Sr-hse | 0.802 |
| Sr-mmp | 0.973 |
| Sr-p53 | 0.988 |
| Vol | 473.568 |
| Dense | 1.06 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 5 |
| Qed | 0.478 |
| Synth | 3.017 |
| Fsp3 | 0.333 |
| Mce-18 | 53.188 |
| Natural product-likeness | -1.026 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |