| General Information | |
|---|---|
| ZINC ID | ZINC000062224910 |
| Molecular Weight (Da) | 517 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc([S@@](=O)c3ccccc3)ccc21 |
| Molecular Formula | C31N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 146.927 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 37 |
| LogP | 6.259 |
| Activity (Ki) in nM | 72.444 |
| Polar Surface Area (PSA) | 87.38 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.8434804 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.91 |
| Xlogp3 | 6.43 |
| Wlogp | 6.92 |
| Mlogp | 4.23 |
| Silicos-it log p | 5.26 |
| Consensus log p | 5.55 |
| Esol log s | -6.82 |
| Esol solubility (mg/ml) | 0.0000781 |
| Esol solubility (mol/l) | 0.00000015 |
| Esol class | Poorly sol |
| Ali log s | -8.06 |
| Ali solubility (mg/ml) | 0.00000451 |
| Ali solubility (mol/l) | 8.74E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.19 |
| Silicos-it solubility (mg/ml) | 0.00000033 |
| Silicos-it solubility (mol/l) | 6.43E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.89 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.513 |
| Logd | 3.465 |
| Logp | 5.367 |
| F (20%) | 0.003 |
| F (30%) | 0.032 |
| Mdck | 4.32E-05 |
| Ppb | 0.9719 |
| Vdss | 1.177 |
| Fu | 0.013 |
| Cyp1a2-inh | 0.127 |
| Cyp1a2-sub | 0.102 |
| Cyp2c19-inh | 0.8 |
| Cyp2c19-sub | 0.13 |
| Cl | 1.394 |
| T12 | 0.015 |
| H-ht | 0.481 |
| Dili | 0.226 |
| Roa | 0.038 |
| Fdamdd | 0.963 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.929 |
| Bcf | 1.914 |
| Igc50 | 5.278 |
| Lc50 | 4.733 |
| Lc50dm | 6.488 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.703 |
| Nr-aromatase | 0.02 |
| Nr-er | 0.456 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.031 |
| Sr-are | 0.835 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.144 |
| Sr-mmp | 0.712 |
| Sr-p53 | 0.034 |
| Vol | 536.538 |
| Dense | 0.962 |
| Flex | 0.29 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 4 |
| Qed | 0.292 |
| Synth | 4.711 |
| Fsp3 | 0.484 |
| Mce-18 | 113.348 |
| Natural product-likeness | -0.759 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |