| General Information | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000042890010 |
| Molecular Weight (Da) | 263 |
| SMILES | COc1cccc(C(=O)c2ccc3ccccc3n2)c1 |
| Molecular Formula | C17N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000042890010 |
| Molar Refractivity | 76.646 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 20 |
| LogP | 3.833 |
| Activity (Ki) in nM | 1995.262 |
| Polar Surface Area (PSA) | 39.19 |
| Pharmacokinetic Properties | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000042890010 |
| 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 | + |
| Oatp2b1 inhibitor | - |
| Oatp1b1 inhibitor | + |
| Oatp1b3 inhibitor | + |
| Mate1 inhibitor | - |
| Oct2 inhibitor | - |
| Bsep inhibitor | + |
| 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 | 1.00040578 |
| Pharmacokinetic Properties | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.06 |
| Ilogp | 2.93 |
| Xlogp3 | 3.84 |
| Wlogp | 3.47 |
| Mlogp | 2.16 |
| Silicos-it log p | 3.92 |
| Consensus log p | 3.26 |
| Esol log s | -4.29 |
| Esol solubility (mg/ml) | 1.36E-02 |
| Esol solubility (mol/l) | 5.18E-05 |
| Esol class | Moderately |
| Ali log s | -4.36 |
| Ali solubility (mg/ml) | 1.15E-02 |
| Ali solubility (mol/l) | 4.38E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.3 |
| Silicos-it solubility (mg/ml) | 1.33E-04 |
| Silicos-it solubility (mol/l) | 5.06E-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 | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.05 |
| Pharmacokinetic Properties | |
|---|---|
| Logs | -4.926 |
| Logd | 3.507 |
| Logp | 3.695 |
| F (20%) | 0.012 |
| F (30%) | 0.865 |
| Mdck | 1.60E-05 |
| Ppb | 0.9964 |
| Vdss | 0.669 |
| Fu | 0.0139 |
| Cyp1a2-inh | 0.975 |
| Cyp1a2-sub | 0.835 |
| Cyp2c19-inh | 0.821 |
| Cyp2c19-sub | 0.093 |
| Cl | 3.794 |
| T12 | 0.225 |
| H-ht | 0.124 |
| Dili | 0.887 |
| Roa | 0.098 |
| Fdamdd | 0.727 |
| Skinsen | 0.102 |
| Ec | 0.003 |
| Ei | 0.922 |
| Respiratory | 0.314 |
| Bcf | 1.877 |
| Igc50 | 4.716 |
| Lc50 | 5.399 |
| Lc50dm | 5.959 |
| Nr-ar | 0.689 |
| Nr-ar-lbd | 0.031 |
| Nr-ahr | 0.798 |
| Nr-aromatase | 0.193 |
| Nr-er | 0.945 |
| Nr-er-lbd | 0.57 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.707 |
| Sr-atad5 | 0.855 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.431 |
| Sr-p53 | 0.373 |
| Vol | 281.768 |
| Dense | 0.934 |
| Flex | 18 |
| Nstereo | 0.167 |
| 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 | 0.679 |
| Fsp3 | 1.745 |
| Mce-18 | 0.059 |
| Natural product-likeness | 15 |
| Alarm nmr | -0.774 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |