| General Information | |
|---|---|
| ZINC ID | ZINC000095574001 |
| Molecular Weight (Da) | 502 |
| SMILES | CCCCCCCCCC(=O)NC(NC(=O)CCCCCCCCC)c1ccc(N(CC)CC)cc1 |
| Molecular Formula | C31N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 153.699 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 36 |
| LogP | 8.93 |
| Activity (Ki) in nM | 158.489 |
| Polar Surface Area (PSA) | 61.44 |
| 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 | 0.54442662 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.74 |
| Ilogp | 6.2 |
| Xlogp3 | 9.49 |
| Wlogp | 7.72 |
| Mlogp | 5.39 |
| Silicos-it log p | 8.32 |
| Consensus log p | 7.42 |
| Esol log s | -7.47 |
| Esol solubility (mg/ml) | 1.70E-05 |
| Esol solubility (mol/l) | 3.40E-08 |
| Esol class | Poorly sol |
| Ali log s | -10.69 |
| Ali solubility (mg/ml) | 1.03E-08 |
| Ali solubility (mol/l) | 2.05E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -10.44 |
| Silicos-it solubility (mg/ml) | 1.83E-08 |
| Silicos-it solubility (mol/l) | 3.66E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.62 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.182 |
| Logd | 5.176 |
| Logp | 8.379 |
| F (20%) | 0.198 |
| F (30%) | 0.999 |
| Mdck | 7.94E-06 |
| Ppb | 0.984 |
| Vdss | 1.09 |
| Fu | 0.0134 |
| Cyp1a2-inh | 0.11 |
| Cyp1a2-sub | 0.76 |
| Cyp2c19-inh | 0.471 |
| Cyp2c19-sub | 0.262 |
| Cl | 5.214 |
| T12 | 0.205 |
| H-ht | 0.106 |
| Dili | 0.126 |
| Roa | 0.036 |
| Fdamdd | 0.159 |
| Skinsen | 0.901 |
| Ec | 0.003 |
| Ei | 0.028 |
| Respiratory | 0.716 |
| Bcf | 1.125 |
| Igc50 | 5.478 |
| Lc50 | 4.863 |
| Lc50dm | 5.88 |
| Nr-ar | 0.324 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.164 |
| Nr-aromatase | 0.865 |
| Nr-er | 0.351 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.911 |
| Sr-are | 0.623 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.33 |
| Sr-mmp | 0.707 |
| Sr-p53 | 0.11 |
| Vol | 573.564 |
| Dense | 0.874 |
| Flex | 8 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.125 |
| Fsp3 | 2.512 |
| Mce-18 | 0.742 |
| Natural product-likeness | 9 |
| Alarm nmr | -0.45 |
| Bms | 1 |
| Chelating | 2 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |