| General Information | |
|---|---|
| ZINC ID | ZINC000084688480 |
| Molecular Weight (Da) | 356 |
| SMILES | CCc1c(C(=O)NCCc2ccc(NC)cc2)[nH]c2ccc(Cl)cc12 |
| Molecular Formula | C20Cl1N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.55 |
| HBA | 1 |
| HBD | 3 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 25 |
| LogP | 4.564 |
| Activity (Ki) in nM | 9120.108 |
| Polar Surface Area (PSA) | 56.92 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.93622344 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.25 |
| Ilogp | 2.85 |
| Xlogp3 | 5.02 |
| Wlogp | 4.21 |
| Mlogp | 3.2 |
| Silicos-it log p | 5.18 |
| Consensus log p | 4.09 |
| Esol log s | -5.19 |
| Esol solubility (mg/ml) | 0.00229 |
| Esol solubility (mol/l) | 0.00000644 |
| Esol class | Moderately |
| Ali log s | -5.96 |
| Ali solubility (mg/ml) | 0.000394 |
| Ali solubility (mol/l) | 0.00000111 |
| Ali class | Moderately |
| Silicos-it logsw | -8.41 |
| Silicos-it solubility (mg/ml) | 0.00000137 |
| Silicos-it solubility (mol/l) | 3.85E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.91 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.353 |
| Logd | 4.001 |
| Logp | 4.937 |
| F (20%) | 0.006 |
| F (30%) | 0.152 |
| Mdck | 1.04E-05 |
| Ppb | 0.9824 |
| Vdss | 1.788 |
| Fu | 0.0117 |
| Cyp1a2-inh | 0.975 |
| Cyp1a2-sub | 0.734 |
| Cyp2c19-inh | 0.956 |
| Cyp2c19-sub | 0.073 |
| Cl | 6.327 |
| T12 | 0.189 |
| H-ht | 0.736 |
| Dili | 0.096 |
| Roa | 0.314 |
| Fdamdd | 0.94 |
| Skinsen | 0.812 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.886 |
| Bcf | 0.869 |
| Igc50 | 4.383 |
| Lc50 | 5.031 |
| Lc50dm | 5.804 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.962 |
| Nr-aromatase | 0.911 |
| Nr-er | 0.313 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.03 |
| Sr-are | 0.716 |
| Sr-atad5 | 0.709 |
| Sr-hse | 0.603 |
| Sr-mmp | 0.852 |
| Sr-p53 | 0.689 |
| Vol | 364.707 |
| Dense | 0.974 |
| Flex | 0.412 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.614 |
| Synth | 2.201 |
| Fsp3 | 0.25 |
| Mce-18 | 17 |
| Natural product-likeness | -0.891 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |