| General Information | |
|---|---|
| ZINC ID | ZINC000096915011 |
| Molecular Weight (Da) | 459 |
| SMILES | Cc1ccc(Cn2nc(/C=C/[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1 |
| Molecular Formula | C30Cl1N2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 141.713 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 8.497 |
| Activity (Ki) in nM | 5.37 |
| Polar Surface Area (PSA) | 17.82 |
| 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 | 1.26332378 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.43 |
| Ilogp | 5.35 |
| Xlogp3 | 8.85 |
| Wlogp | 8.24 |
| Mlogp | 6.53 |
| Silicos-it log p | 8.25 |
| Consensus log p | 7.45 |
| Esol log s | -8.31 |
| Esol solubility (mg/ml) | 2.23E-06 |
| Esol solubility (mol/l) | 4.87E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.11 |
| Ali solubility (mg/ml) | 3.57E-07 |
| Ali solubility (mol/l) | 7.78E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.81 |
| Silicos-it solubility (mg/ml) | 7.09E-08 |
| Silicos-it solubility (mol/l) | 1.55E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.82 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.366 |
| Logd | 5.85 |
| Logp | 8.142 |
| F (20%) | 0.015 |
| F (30%) | 0.88 |
| Mdck | 1.19E-05 |
| Ppb | 0.9982 |
| Vdss | 1.067 |
| Fu | 0.0106 |
| Cyp1a2-inh | 0.161 |
| Cyp1a2-sub | 0.605 |
| Cyp2c19-inh | 0.665 |
| Cyp2c19-sub | 0.209 |
| Cl | 8.488 |
| T12 | 0.009 |
| H-ht | 0.07 |
| Dili | 0.846 |
| Roa | 0.035 |
| Fdamdd | 0.933 |
| Skinsen | 0.125 |
| Ec | 0.004 |
| Ei | 0.046 |
| Respiratory | 0.173 |
| Bcf | 3.389 |
| Igc50 | 5.651 |
| Lc50 | 7.706 |
| Lc50dm | 7.183 |
| Nr-ar | 0.033 |
| Nr-ar-lbd | 0.086 |
| Nr-ahr | 0.009 |
| Nr-aromatase | 0.744 |
| Nr-er | 0.888 |
| Nr-er-lbd | 0.602 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.835 |
| Sr-atad5 | 0.062 |
| Sr-hse | 0.084 |
| Sr-mmp | 0.839 |
| Sr-p53 | 0.15 |
| Vol | 498.13 |
| Dense | 0.92 |
| Flex | 26 |
| Nstereo | 0.192 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.375 |
| Fsp3 | 4.565 |
| Mce-18 | 0.433 |
| Natural product-likeness | 103.093 |
| Alarm nmr | -0.163 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |