| General Information | |
|---|---|
| ZINC ID | ZINC000072180353 |
| Molecular Weight (Da) | 367 |
| SMILES | CCOc1c(OC)ccc2cc(C(=O)NCCc3ccncc3)c(=O)[nH]c12 |
| Molecular Formula | C20N3O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.738 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 27 |
| LogP | 1.991 |
| Activity (Ki) in nM | 0.02 |
| Polar Surface Area (PSA) | 93.31 |
| 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 | 0.67191392 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.25 |
| Ilogp | 2.37 |
| Xlogp3 | 2.57 |
| Wlogp | 2.3 |
| Mlogp | 1.24 |
| Silicos-it log p | 3.92 |
| Consensus log p | 2.48 |
| Esol log s | -3.65 |
| Esol solubility (mg/ml) | 8.27E-02 |
| Esol solubility (mol/l) | 2.25E-04 |
| Esol class | Soluble |
| Ali log s | -4.18 |
| Ali solubility (mg/ml) | 2.44E-02 |
| Ali solubility (mol/l) | 6.64E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.17 |
| Silicos-it solubility (mg/ml) | 2.48E-05 |
| Silicos-it solubility (mol/l) | 6.75E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.72 |
| 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 | 2 |
| Synthetic accessibility | 2.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.041 |
| Logd | 2.134 |
| Logp | 1.876 |
| F (20%) | 0.002 |
| F (30%) | 0.01 |
| Mdck | 1.40E-05 |
| Ppb | 0.8553 |
| Vdss | 1.192 |
| Fu | 0.103 |
| Cyp1a2-inh | 0.961 |
| Cyp1a2-sub | 0.534 |
| Cyp2c19-inh | 0.945 |
| Cyp2c19-sub | 0.095 |
| Cl | 5.28 |
| T12 | 0.732 |
| H-ht | 0.614 |
| Dili | 0.972 |
| Roa | 0.141 |
| Fdamdd | 0.878 |
| Skinsen | 0.106 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.053 |
| Bcf | 0.495 |
| Igc50 | 2.426 |
| Lc50 | 3.724 |
| Lc50dm | 5.379 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.875 |
| Nr-aromatase | 0.847 |
| Nr-er | 0.095 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.449 |
| Sr-atad5 | 0.425 |
| Sr-hse | 0.342 |
| Sr-mmp | 0.283 |
| Sr-p53 | 0.365 |
| Vol | 373.23 |
| Dense | 0.984 |
| Flex | 19 |
| Nstereo | 0.421 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.668 |
| Fsp3 | 2.275 |
| Mce-18 | 0.25 |
| Natural product-likeness | 17 |
| Alarm nmr | -0.913 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |