| General Information | |
|---|---|
| ZINC ID | ZINC000084596805 |
| Molecular Weight (Da) | 431 |
| SMILES | O=C(NC1(C(=O)O)CCCCC1)c1cc2c(n(C[C@H]3CCCO3)c1=O)CCCCCC2 |
| Molecular Formula | C24N2O5 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.119 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 4.254 |
| Activity (Ki) in nM | 245.471 |
| Polar Surface Area (PSA) | 97.63 |
| 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 | 0.60239946 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.71 |
| Ilogp | 3.01 |
| Xlogp3 | 3.32 |
| Wlogp | 3.2 |
| Mlogp | 2.46 |
| Silicos-it log p | 3.7 |
| Consensus log p | 3.14 |
| Esol log s | -4.35 |
| Esol solubility (mg/ml) | 1.93E-02 |
| Esol solubility (mol/l) | 4.49E-05 |
| Esol class | Moderately |
| Ali log s | -5.05 |
| Ali solubility (mg/ml) | 3.87E-03 |
| Ali solubility (mol/l) | 8.98E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -4.72 |
| Silicos-it solubility (mg/ml) | 8.17E-03 |
| Silicos-it solubility (mol/l) | 1.90E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.57 |
| 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 | 0.56 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.118 |
| Logd | 2.873 |
| Logp | 3.675 |
| F (20%) | 0.998 |
| F (30%) | 0.986 |
| Mdck | 2.58E-05 |
| Ppb | 0.8992 |
| Vdss | 0.377 |
| Fu | 0.0453 |
| Cyp1a2-inh | 0.042 |
| Cyp1a2-sub | 0.414 |
| Cyp2c19-inh | 0.16 |
| Cyp2c19-sub | 0.381 |
| Cl | 1.397 |
| T12 | 0.253 |
| H-ht | 0.897 |
| Dili | 0.893 |
| Roa | 0.758 |
| Fdamdd | 0.937 |
| Skinsen | 0.476 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.325 |
| Bcf | 0.596 |
| Igc50 | 4.414 |
| Lc50 | 3.8 |
| Lc50dm | 4 |
| Nr-ar | 0.046 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.434 |
| Nr-aromatase | 0.089 |
| Nr-er | 0.322 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.931 |
| Sr-are | 0.658 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.159 |
| Sr-mmp | 0.35 |
| Sr-p53 | 0.865 |
| Vol | 442.197 |
| Dense | 0.973 |
| Flex | 27 |
| Nstereo | 0.222 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.748 |
| Fsp3 | 3.174 |
| Mce-18 | 0.708 |
| Natural product-likeness | 86.951 |
| Alarm nmr | -0.696 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |