| General Information | |
|---|---|
| ZINC ID | ZINC000044406669 |
| Molecular Weight (Da) | 603 |
| SMILES | Cc1ccc(C2(c3nnc(-c4nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Cl)cc5)c4Cn4cncn4)o3)CC2)cc1 |
| Molecular Formula | C30Cl3N7O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 164.809 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 41 |
| LogP | 7.072 |
| Activity (Ki) in nM | 1230.269 |
| Polar Surface Area (PSA) | 87.45 |
| 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 | 1.09 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 33 |
| Fraction csp3 | 0.17 |
| Ilogp | 4.83 |
| Xlogp3 | 7.25 |
| Wlogp | 7.51 |
| Mlogp | 5.78 |
| Silicos-it log p | 6.88 |
| Consensus log p | 6.45 |
| Esol log s | -8.28 |
| Esol solubility (mg/ml) | 0.00000317 |
| Esol solubility (mol/l) | 5.26E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.91 |
| Ali solubility (mg/ml) | 0.00000074 |
| Ali solubility (mol/l) | 1.23E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -12.26 |
| Silicos-it solubility (mg/ml) | 3.34E-10 |
| Silicos-it solubility (mol/l) | 5.53E-13 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.83 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.959 |
| Logd | 5.436 |
| Logp | 6.09 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 1.36E-05 |
| Ppb | 0.9715 |
| Vdss | 4.028 |
| Fu | 0.0239 |
| Cyp1a2-inh | 0.112 |
| Cyp1a2-sub | 0.171 |
| Cyp2c19-inh | 0.842 |
| Cyp2c19-sub | 0.066 |
| Cl | 5.869 |
| T12 | 0.02 |
| H-ht | 0.229 |
| Dili | 0.992 |
| Roa | 0.863 |
| Fdamdd | 0.566 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.963 |
| Bcf | 2.331 |
| Igc50 | 4.981 |
| Lc50 | 6.768 |
| Lc50dm | 4.309 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.367 |
| Nr-ahr | 0.773 |
| Nr-aromatase | 0.996 |
| Nr-er | 0.914 |
| Nr-er-lbd | 0.805 |
| Nr-ppar-gamma | 0.947 |
| Sr-are | 0.954 |
| Sr-atad5 | 0.217 |
| Sr-hse | 0.165 |
| Sr-mmp | 0.947 |
| Sr-p53 | 0.941 |
| Vol | 559.395 |
| Dense | 1.075 |
| 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 | 1 |
| Toxicophores | 2 |
| Qed | 0.187 |
| Synth | 3.045 |
| Fsp3 | 0.167 |
| Mce-18 | 82.514 |
| Natural product-likeness | -1.255 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |