| General Information | |
|---|---|
| ZINC ID | ZINC000096929211 |
| Molecular Weight (Da) | 381 |
| SMILES | CC(C)CCn1c2c(cc(C(=O)NCc3ccccc3)c1=O)CCCCCC2 |
| Molecular Formula | C24N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.762 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 5.675 |
| Activity (Ki) in nM | 0.891 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.16 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.65 |
| Xlogp3 | 5.45 |
| Wlogp | 4.33 |
| Mlogp | 3.93 |
| Silicos-it log p | 5.29 |
| Consensus log p | 4.53 |
| Esol log s | -5.49 |
| Esol solubility (mg/ml) | 0.00124 |
| Esol solubility (mol/l) | 0.00000325 |
| Esol class | Moderately |
| Ali log s | -6.28 |
| Ali solubility (mg/ml) | 0.0002 |
| Ali solubility (mol/l) | 0.00000052 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.27 |
| Silicos-it solubility (mg/ml) | 0.0000206 |
| Silicos-it solubility (mol/l) | 5.42E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.75 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 3.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.851 |
| Logd | 4.331 |
| Logp | 5.505 |
| F (20%) | 0.342 |
| F (30%) | 0.964 |
| Mdck | 1.70E-05 |
| Ppb | 0.9773 |
| Vdss | 1.973 |
| Fu | 0.0086 |
| Cyp1a2-inh | 0.332 |
| Cyp1a2-sub | 0.359 |
| Cyp2c19-inh | 0.873 |
| Cyp2c19-sub | 0.117 |
| Cl | 4.665 |
| T12 | 0.119 |
| H-ht | 0.866 |
| Dili | 0.283 |
| Roa | 0.579 |
| Fdamdd | 0.538 |
| Skinsen | 0.35 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.067 |
| Bcf | 1.376 |
| Igc50 | 5.057 |
| Lc50 | 5.648 |
| Lc50dm | 5.419 |
| Nr-ar | 0.246 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.685 |
| Nr-aromatase | 0.407 |
| Nr-er | 0.208 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.278 |
| Sr-are | 0.22 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.085 |
| Sr-mmp | 0.319 |
| Sr-p53 | 0.031 |
| Vol | 419.109 |
| Dense | 0.907 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.803 |
| Synth | 2.242 |
| Fsp3 | 0.5 |
| Mce-18 | 39.667 |
| Natural product-likeness | -1.069 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |