| General Information | |
|---|---|
| ZINC ID | ZINC000299864483 |
| Molecular Weight (Da) | 385 |
| SMILES | CCCCCCC(C)(C)C1=CC2=C(C(=O)C1=O)c1c(cnn1CC)C(C)(C)O2 |
| Molecular Formula | C23N2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.308 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 4.322 |
| Activity (Ki) in nM | 524.807 |
| Polar Surface Area (PSA) | 61.19 |
| 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 | 0.92250603 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.92 |
| Xlogp3 | 4.88 |
| Wlogp | 4.85 |
| Mlogp | 2.34 |
| Silicos-it log p | 5.22 |
| Consensus log p | 4.24 |
| Esol log s | -4.97 |
| Esol solubility (mg/ml) | 4.13E-03 |
| Esol solubility (mol/l) | 1.08E-05 |
| Esol class | Moderately |
| Ali log s | -5.9 |
| Ali solubility (mg/ml) | 4.84E-04 |
| Ali solubility (mol/l) | 1.26E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.31 |
| Silicos-it solubility (mg/ml) | 1.87E-04 |
| Silicos-it solubility (mol/l) | 4.88E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.18 |
| 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 | 0.85 |
| Pains number of alerts | 2 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.24 |
| Logd | 4.225 |
| Logp | 5.813 |
| F (20%) | 0.955 |
| F (30%) | 0.453 |
| Mdck | 1.49E-05 |
| Ppb | 0.9982 |
| Vdss | 3.135 |
| Fu | 0.0232 |
| Cyp1a2-inh | 0.329 |
| Cyp1a2-sub | 0.838 |
| Cyp2c19-inh | 0.855 |
| Cyp2c19-sub | 0.637 |
| Cl | 3.503 |
| T12 | 0.016 |
| H-ht | 0.699 |
| Dili | 0.905 |
| Roa | 0.871 |
| Fdamdd | 0.943 |
| Skinsen | 0.385 |
| Ec | 0.003 |
| Ei | 0.05 |
| Respiratory | 0.817 |
| Bcf | 1.784 |
| Igc50 | 5.249 |
| Lc50 | 6.224 |
| Lc50dm | 4.832 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.051 |
| Nr-aromatase | 0.968 |
| Nr-er | 0.152 |
| Nr-er-lbd | 0.765 |
| Nr-ppar-gamma | 0.538 |
| Sr-are | 0.877 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.15 |
| Sr-mmp | 0.966 |
| Sr-p53 | 0.765 |
| Vol | 413.24 |
| Dense | 0.93 |
| Flex | 17 |
| Nstereo | 0.412 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 2 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 6 |
| Toxicophores | 2 |
| Qed | 2 |
| Synth | 0.379 |
| Fsp3 | 3.392 |
| Mce-18 | 0.609 |
| Natural product-likeness | 47.243 |
| Alarm nmr | 0.246 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 6 |
| Gsk | Rejected |
| Goldentriangle | Rejected |