| General Information | |
|---|---|
| ZINC ID | ZINC000058591873 |
| Molecular Weight (Da) | 555 |
| SMILES | CC(C)(C)c1nnc(-c2nn(-c3ccccc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)s1 |
| Molecular Formula | C24Br1Cl1N7S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 145.932 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 5.904 |
| Activity (Ki) in nM | 549.541 |
| Polar Surface Area (PSA) | 102.55 |
| 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 | 1.149 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 27 |
| Fraction csp3 | 0.21 |
| Ilogp | 4.33 |
| Xlogp3 | 6.4 |
| Wlogp | 6.41 |
| Mlogp | 4.44 |
| Silicos-it log p | 5.95 |
| Consensus log p | 5.51 |
| Esol log s | -7.5 |
| Esol solubility (mg/ml) | 0.0000174 |
| Esol solubility (mol/l) | 3.13E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.35 |
| Ali solubility (mg/ml) | 0.0000025 |
| Ali solubility (mol/l) | 4.51E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.48 |
| Silicos-it solubility (mg/ml) | 0.00000018 |
| Silicos-it solubility (mol/l) | 3.30E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.14 |
| 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 | 4.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.704 |
| Logd | 5.136 |
| Logp | 5.359 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 3.65E-05 |
| Ppb | 0.976 |
| Vdss | 3.012 |
| Fu | 0.0462 |
| Cyp1a2-inh | 0.279 |
| Cyp1a2-sub | 0.13 |
| Cyp2c19-inh | 0.908 |
| Cyp2c19-sub | 0.108 |
| Cl | 2.798 |
| T12 | 0.038 |
| H-ht | 0.335 |
| Dili | 0.994 |
| Roa | 0.595 |
| Fdamdd | 0.057 |
| Skinsen | 0.204 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.316 |
| Bcf | 2.126 |
| Igc50 | 4.376 |
| Lc50 | 6.242 |
| Lc50dm | 4.779 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.325 |
| Nr-ahr | 0.823 |
| Nr-aromatase | 0.995 |
| Nr-er | 0.736 |
| Nr-er-lbd | 0.731 |
| Nr-ppar-gamma | 0.933 |
| Sr-are | 0.935 |
| Sr-atad5 | 0.14 |
| Sr-hse | 0.116 |
| Sr-mmp | 0.97 |
| Sr-p53 | 0.873 |
| Vol | 479.221 |
| Dense | 1.154 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.251 |
| Synth | 2.902 |
| Fsp3 | 0.208 |
| Mce-18 | 29 |
| Natural product-likeness | -1.768 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |