| General Information | |
|---|---|
| ZINC ID | ZINC000100402265 |
| Molecular Weight (Da) | 476 |
| SMILES | Cc1ccc(Cn2nc(C(=O)N[C@H]3C(C)(C)[C@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1 |
| Molecular Formula | C29Cl1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 139.386 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 34 |
| LogP | 7.281 |
| Activity (Ki) in nM | 0.282 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 1.205 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.45 |
| Ilogp | 0 |
| Xlogp3 | 7.43 |
| Wlogp | 6.81 |
| Mlogp | 5.29 |
| Silicos-it log p | 6.79 |
| Consensus log p | 5.26 |
| Esol log s | -7.45 |
| Esol solubility (mg/ml) | 0.000017 |
| Esol solubility (mol/l) | 3.58E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.25 |
| Ali solubility (mg/ml) | 0.0000027 |
| Ali solubility (mol/l) | 5.67E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.7 |
| Silicos-it solubility (mg/ml) | 9.41E-08 |
| Silicos-it solubility (mol/l) | 1.98E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.93 |
| 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 | 5.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.426 |
| Logd | 5.443 |
| Logp | 7.493 |
| F (20%) | 0.015 |
| F (30%) | 0.891 |
| Mdck | 1.81E-05 |
| Ppb | 0.9832 |
| Vdss | 1.558 |
| Fu | 0.0181 |
| Cyp1a2-inh | 0.105 |
| Cyp1a2-sub | 0.538 |
| Cyp2c19-inh | 0.814 |
| Cyp2c19-sub | 0.273 |
| Cl | 7.664 |
| T12 | 0.01 |
| H-ht | 0.193 |
| Dili | 0.359 |
| Roa | 0.381 |
| Fdamdd | 0.943 |
| Skinsen | 0.098 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.715 |
| Bcf | 3.248 |
| Igc50 | 5.169 |
| Lc50 | 6.087 |
| Lc50dm | 6.786 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.008 |
| Nr-aromatase | 0.857 |
| Nr-er | 0.448 |
| Nr-er-lbd | 0.071 |
| Nr-ppar-gamma | 0.549 |
| Sr-are | 0.656 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.069 |
| Sr-mmp | 0.786 |
| Sr-p53 | 0.147 |
| Vol | 500.621 |
| Dense | 0.949 |
| Flex | 0.231 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.44 |
| Synth | 4.266 |
| Fsp3 | 0.448 |
| Mce-18 | 106.667 |
| Natural product-likeness | -0.712 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |