| General Information | |
|---|---|
| ZINC ID | ZINC000103266711 |
| Molecular Weight (Da) | 324 |
| SMILES | CC1CCC(NC(=O)c2cccnc2OCc2ccccc2)CC1 |
| Molecular Formula | C20N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.33 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 4.106 |
| Activity (Ki) in nM | 588.844 |
| Polar Surface Area (PSA) | 51.22 |
| 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 | 0.885 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.4 |
| Xlogp3 | 3.99 |
| Wlogp | 3.82 |
| Mlogp | 3 |
| Silicos-it log p | 3.74 |
| Consensus log p | 3.59 |
| Esol log s | -4.34 |
| Esol solubility (mg/ml) | 0.0149 |
| Esol solubility (mol/l) | 0.0000458 |
| Esol class | Moderately |
| Ali log s | -4.77 |
| Ali solubility (mg/ml) | 0.00554 |
| Ali solubility (mol/l) | 0.0000171 |
| Ali class | Moderately |
| Silicos-it logsw | -6.26 |
| Silicos-it solubility (mg/ml) | 0.00018 |
| Silicos-it solubility (mol/l) | 0.00000055 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.45 |
| 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 | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.701 |
| Logd | 3.987 |
| Logp | 4.255 |
| F (20%) | 0.748 |
| F (30%) | 0.124 |
| Mdck | 2.66E-05 |
| Ppb | 0.9631 |
| Vdss | 1.689 |
| Fu | 0.0218 |
| Cyp1a2-inh | 0.752 |
| Cyp1a2-sub | 0.114 |
| Cyp2c19-inh | 0.931 |
| Cyp2c19-sub | 0.172 |
| Cl | 4.773 |
| T12 | 0.086 |
| H-ht | 0.309 |
| Dili | 0.934 |
| Roa | 0.064 |
| Fdamdd | 0.372 |
| Skinsen | 0.143 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.164 |
| Bcf | 0.593 |
| Igc50 | 3.746 |
| Lc50 | 4.233 |
| Lc50dm | 4.225 |
| Nr-ar | 0.304 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.113 |
| Nr-aromatase | 0.212 |
| Nr-er | 0.262 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.091 |
| Sr-are | 0.124 |
| Sr-atad5 | 0.048 |
| Sr-hse | 0.174 |
| Sr-mmp | 0.445 |
| Sr-p53 | 0.122 |
| Vol | 349.926 |
| Dense | 0.926 |
| Flex | 0.316 |
| 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 | 0.905 |
| Synth | 1.958 |
| Fsp3 | 0.4 |
| Mce-18 | 36.429 |
| Natural product-likeness | -1.232 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |