| General Information | |
|---|---|
| ZINC ID | ZINC000103258727 |
| Molecular Weight (Da) | 377 |
| SMILES | CCn1c(C(=O)NCC2(CO)CCCC2)nc2c(-c3ccccc3)cccc21 |
| Molecular Formula | C23N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.837 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 3.904 |
| Activity (Ki) in nM | 1258.925 |
| Polar Surface Area (PSA) | 67.15 |
| 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 | 1.0864712 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.6 |
| Xlogp3 | 3.98 |
| Wlogp | 4.01 |
| Mlogp | 2.95 |
| Silicos-it log p | 4.16 |
| Consensus log p | 3.74 |
| Esol log s | -4.62 |
| Esol solubility (mg/ml) | 9.01E-03 |
| Esol solubility (mol/l) | 2.39E-05 |
| Esol class | Moderately |
| Ali log s | -5.09 |
| Ali solubility (mg/ml) | 3.06E-03 |
| Ali solubility (mol/l) | 8.10E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.95 |
| Silicos-it solubility (mg/ml) | 4.26E-05 |
| Silicos-it solubility (mol/l) | 1.13E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.78 |
| 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 | 3.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.483 |
| Logd | 3.756 |
| Logp | 4.446 |
| F (20%) | 0.543 |
| F (30%) | 0.844 |
| Mdck | 1.47E-05 |
| Ppb | 0.9593 |
| Vdss | 0.621 |
| Fu | 0.0194 |
| Cyp1a2-inh | 0.968 |
| Cyp1a2-sub | 0.241 |
| Cyp2c19-inh | 0.907 |
| Cyp2c19-sub | 0.07 |
| Cl | 4.746 |
| T12 | 0.088 |
| H-ht | 0.8 |
| Dili | 0.04 |
| Roa | 0.306 |
| Fdamdd | 0.945 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.88 |
| Bcf | 0.809 |
| Igc50 | 4.163 |
| Lc50 | 4.799 |
| Lc50dm | 5.452 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.904 |
| Nr-aromatase | 0.829 |
| Nr-er | 0.186 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.374 |
| Sr-are | 0.661 |
| Sr-atad5 | 0.022 |
| Sr-hse | 0.743 |
| Sr-mmp | 0.619 |
| Sr-p53 | 0.907 |
| Vol | 401.617 |
| Dense | 0.939 |
| Flex | 22 |
| Nstereo | 0.318 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.682 |
| Fsp3 | 2.569 |
| Mce-18 | 0.391 |
| Natural product-likeness | 50.875 |
| Alarm nmr | -0.639 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |