| General Information | |
|---|---|
| ZINC ID | ZINC000040873382 |
| Molecular Weight (Da) | 337 |
| SMILES | Cc1cccc(Nc2cc(C(C)C)c(C(=O)NCC3CCC3)cn2)c1 |
| Molecular Formula | C21N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.953 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 25 |
| LogP | 4.936 |
| Activity (Ki) in nM | 50.119 |
| Polar Surface Area (PSA) | 54.02 |
| 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 | 0.95598757 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.52 |
| Xlogp3 | 4.78 |
| Wlogp | 4.79 |
| Mlogp | 3.5 |
| Silicos-it log p | 4.47 |
| Consensus log p | 4.21 |
| Esol log s | -4.84 |
| Esol solubility (mg/ml) | 4.91E-03 |
| Esol solubility (mol/l) | 1.46E-05 |
| Esol class | Moderately |
| Ali log s | -5.65 |
| Ali solubility (mg/ml) | 7.63E-04 |
| Ali solubility (mol/l) | 2.26E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.06 |
| Silicos-it solubility (mg/ml) | 2.97E-05 |
| Silicos-it solubility (mol/l) | 8.79E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.96 |
| 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 | 2.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.06 |
| Logd | 4.62 |
| Logp | 4.879 |
| F (20%) | 0.311 |
| F (30%) | 0.741 |
| Mdck | 1.13E-05 |
| Ppb | 0.9787 |
| Vdss | 0.94 |
| Fu | 0.0246 |
| Cyp1a2-inh | 0.702 |
| Cyp1a2-sub | 0.878 |
| Cyp2c19-inh | 0.951 |
| Cyp2c19-sub | 0.217 |
| Cl | 3.188 |
| T12 | 0.204 |
| H-ht | 0.811 |
| Dili | 0.792 |
| Roa | 0.499 |
| Fdamdd | 0.958 |
| Skinsen | 0.203 |
| Ec | 0.003 |
| Ei | 0.041 |
| Respiratory | 0.758 |
| Bcf | 1.753 |
| Igc50 | 4.809 |
| Lc50 | 5.517 |
| Lc50dm | 6.067 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.92 |
| Nr-aromatase | 0.947 |
| Nr-er | 0.133 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.147 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.803 |
| Sr-mmp | 0.745 |
| Sr-p53 | 0.024 |
| Vol | 369.428 |
| Dense | 0.913 |
| Flex | 18 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.843 |
| Fsp3 | 2.829 |
| Mce-18 | 0.429 |
| Natural product-likeness | 38.533 |
| Alarm nmr | -0.986 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |