| General Information | |
|---|---|
| ZINC ID | ZINC000071318864 |
| Molecular Weight (Da) | 446 |
| SMILES | COc1ccc(C(C)(C)C)cc1Cn1c(C(=O)NCC2(CO)CC2)cc2cc(C#N)ccc21 |
| Molecular Formula | C27N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.622 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 33 |
| LogP | 4.588 |
| Activity (Ki) in nM | 1.4791 |
| Polar Surface Area (PSA) | 87.28 |
| 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 | 0.818 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.93 |
| Xlogp3 | 4.49 |
| Wlogp | 4.31 |
| Mlogp | 2.48 |
| Silicos-it log p | 5.25 |
| Consensus log p | 4.09 |
| Esol log s | -5.17 |
| Esol solubility (mg/ml) | 0.00299 |
| Esol solubility (mol/l) | 0.00000671 |
| Esol class | Moderately |
| Ali log s | -6.04 |
| Ali solubility (mg/ml) | 0.000403 |
| Ali solubility (mol/l) | 0.0000009 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.74 |
| Silicos-it solubility (mg/ml) | 0.00000816 |
| Silicos-it solubility (mol/l) | 1.83E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.83 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.221 |
| Logd | 3.792 |
| Logp | 4.838 |
| F (20%) | 0.082 |
| F (30%) | 0.187 |
| Mdck | - |
| Ppb | 96.31% |
| Vdss | 0.695 |
| Fu | 2.35% |
| Cyp1a2-inh | 0.581 |
| Cyp1a2-sub | 0.649 |
| Cyp2c19-inh | 0.825 |
| Cyp2c19-sub | 0.123 |
| Cl | 7.638 |
| T12 | 0.103 |
| H-ht | 0.746 |
| Dili | 0.078 |
| Roa | 0.108 |
| Fdamdd | 0.97 |
| Skinsen | 0.022 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.422 |
| Bcf | 0.781 |
| Igc50 | 4.193 |
| Lc50 | 5.269 |
| Lc50dm | 4.717 |
| Nr-ar | 0.048 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.755 |
| Nr-aromatase | 0.905 |
| Nr-er | 0.232 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.515 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.228 |
| Sr-mmp | 0.769 |
| Sr-p53 | 0.895 |
| Vol | 474.319 |
| Dense | 0.939 |
| Flex | 0.429 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.565 |
| Synth | 2.726 |
| Fsp3 | 0.407 |
| Mce-18 | 58.263 |
| Natural product-likeness | -1.338 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |