| General Information | |
|---|---|
| ZINC ID | ZINC000096908216 |
| Molecular Weight (Da) | 479 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3cc(C)cs3)cc12 |
| Molecular Formula | C27N4O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.901 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 5.498 |
| Activity (Ki) in nM | 15.136 |
| Polar Surface Area (PSA) | 97.16 |
| 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 | 1.02546227 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.82 |
| Xlogp3 | 6.14 |
| Wlogp | 5.42 |
| Mlogp | 4.54 |
| Silicos-it log p | 5.47 |
| Consensus log p | 5.08 |
| Esol log s | -6.45 |
| Esol solubility (mg/ml) | 1.69E-04 |
| Esol solubility (mol/l) | 3.53E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.95 |
| Ali solubility (mg/ml) | 5.34E-06 |
| Ali solubility (mol/l) | 1.12E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.89 |
| Silicos-it solubility (mg/ml) | 6.21E-05 |
| Silicos-it solubility (mol/l) | 1.30E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.86 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 6.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.778 |
| Logd | 5.056 |
| Logp | 5.903 |
| F (20%) | 0.008 |
| F (30%) | 0.045 |
| Mdck | 3.25E-05 |
| Ppb | 0.937 |
| Vdss | 1.031 |
| Fu | 0.0156 |
| Cyp1a2-inh | 0.17 |
| Cyp1a2-sub | 0.219 |
| Cyp2c19-inh | 0.826 |
| Cyp2c19-sub | 0.146 |
| Cl | 6.955 |
| T12 | 0.01 |
| H-ht | 0.658 |
| Dili | 0.351 |
| Roa | 0.015 |
| Fdamdd | 0.777 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.826 |
| Bcf | 1.91 |
| Igc50 | 4.886 |
| Lc50 | 5.902 |
| Lc50dm | 6.36 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.54 |
| Nr-aromatase | 0.016 |
| Nr-er | 0.347 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.223 |
| Sr-are | 0.821 |
| Sr-atad5 | 0.036 |
| Sr-hse | 0.834 |
| Sr-mmp | 0.83 |
| Sr-p53 | 0.888 |
| Vol | 485.831 |
| Dense | 0.984 |
| Flex | 29 |
| Nstereo | 0.276 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.461 |
| Fsp3 | 4.224 |
| Mce-18 | 0.593 |
| Natural product-likeness | 81.349 |
| Alarm nmr | -1.193 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |