| General Information | |
|---|---|
| ZINC ID | ZINC000141678190 |
| Molecular Weight (Da) | 424 |
| SMILES | CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccncc3)c(=O)n(C)c12 |
| Molecular Formula | C24N3O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.951 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 31 |
| LogP | 3.922 |
| Activity (Ki) in nM | 0.759 |
| Polar Surface Area (PSA) | 82.45 |
| 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 | 0.88038891 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.06 |
| Xlogp3 | 4.18 |
| Wlogp | 3.48 |
| Mlogp | 2.11 |
| Silicos-it log p | 4.61 |
| Consensus log p | 3.69 |
| Esol log s | -4.76 |
| Esol solubility (mg/ml) | 7.44E-03 |
| Esol solubility (mol/l) | 1.76E-05 |
| Esol class | Moderately |
| Ali log s | -5.62 |
| Ali solubility (mg/ml) | 1.02E-03 |
| Ali solubility (mol/l) | 2.40E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.9 |
| Silicos-it solubility (mg/ml) | 5.33E-06 |
| Silicos-it solubility (mol/l) | 1.26E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.92 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| 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 | 3.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.278 |
| Logd | 3.339 |
| Logp | 3.436 |
| F (20%) | 0.005 |
| F (30%) | 0.085 |
| Mdck | 2.55E-05 |
| Ppb | 0.9402 |
| Vdss | 1.609 |
| Fu | 0.0329 |
| Cyp1a2-inh | 0.836 |
| Cyp1a2-sub | 0.451 |
| Cyp2c19-inh | 0.95 |
| Cyp2c19-sub | 0.387 |
| Cl | 5.781 |
| T12 | 0.313 |
| H-ht | 0.52 |
| Dili | 0.347 |
| Roa | 0.103 |
| Fdamdd | 0.766 |
| Skinsen | 0.154 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.063 |
| Bcf | 1.256 |
| Igc50 | 4.228 |
| Lc50 | 5.313 |
| Lc50dm | 5.977 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.849 |
| Nr-aromatase | 0.898 |
| Nr-er | 0.159 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.049 |
| Sr-are | 0.532 |
| Sr-atad5 | 0.145 |
| Sr-hse | 0.081 |
| Sr-mmp | 0.321 |
| Sr-p53 | 0.322 |
| Vol | 442.414 |
| Dense | 0.957 |
| Flex | 19 |
| Nstereo | 0.579 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.505 |
| Fsp3 | 2.421 |
| Mce-18 | 0.375 |
| Natural product-likeness | 18 |
| Alarm nmr | -0.472 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |