| General Information | |
|---|---|
| ZINC ID | ZINC000084596863 |
| Molecular Weight (Da) | 462 |
| SMILES | N#Cc1ccc(Cn2c3c(cc(C(=O)NC4(C(=O)O)CCCCC4)c2=O)CCCCCC3)cc1 |
| Molecular Formula | C27N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.215 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 5.358 |
| Activity (Ki) in nM | 3981.07 |
| Polar Surface Area (PSA) | 112.19 |
| 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 | 0.91884088 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 2.9 |
| Xlogp3 | 4.12 |
| Wlogp | 3.94 |
| Mlogp | 2.77 |
| Silicos-it log p | 4.53 |
| Consensus log p | 3.65 |
| Esol log s | -5.16 |
| Esol solubility (mg/ml) | 0.00318 |
| Esol solubility (mol/l) | 0.00000688 |
| Esol class | Moderately |
| Ali log s | -6.18 |
| Ali solubility (mg/ml) | 0.000303 |
| Ali solubility (mol/l) | 0.00000065 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.67 |
| Silicos-it solubility (mg/ml) | 0.0000975 |
| Silicos-it solubility (mol/l) | 0.00000021 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.19 |
| 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 | 2 |
| Synthetic accessibility | 3.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.288 |
| Logd | 3.017 |
| Logp | 4.386 |
| F (20%) | 0.865 |
| F (30%) | 0.991 |
| Mdck | - |
| Ppb | 96.36% |
| Vdss | 0.369 |
| Fu | 0.56% |
| Cyp1a2-inh | 0.16 |
| Cyp1a2-sub | 0.1 |
| Cyp2c19-inh | 0.311 |
| Cyp2c19-sub | 0.072 |
| Cl | 1.923 |
| T12 | 0.27 |
| H-ht | 0.573 |
| Dili | 0.839 |
| Roa | 0.721 |
| Fdamdd | 0.911 |
| Skinsen | 0.221 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.054 |
| Bcf | 0.496 |
| Igc50 | 4.65 |
| Lc50 | 5.001 |
| Lc50dm | 4.379 |
| Nr-ar | 0.043 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.406 |
| Nr-aromatase | 0.186 |
| Nr-er | 0.315 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.923 |
| Sr-are | 0.531 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.028 |
| Sr-mmp | 0.488 |
| Sr-p53 | 0.677 |
| Vol | 483.109 |
| Dense | 0.955 |
| Flex | 0.207 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.7 |
| Synth | 2.688 |
| Fsp3 | 0.481 |
| Mce-18 | 62.4 |
| Natural product-likeness | -1.04 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |