| General Information | |
|---|---|
| ZINC ID | ZINC000045387442 |
| Molecular Weight (Da) | 381 |
| SMILES | CCC(C)(C)C(=O)Nc1cc2c(c(S(=O)(=O)N3CCOCC3)c1)CCC2 |
| Molecular Formula | C19N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.351 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 2.815 |
| Activity (Ki) in nM | 12.023 |
| Polar Surface Area (PSA) | 84.09 |
| 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 | 0.744861 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.63 |
| Ilogp | 3.16 |
| Xlogp3 | 2.47 |
| Wlogp | 3.08 |
| Mlogp | 1.62 |
| Silicos-it log p | 2.65 |
| Consensus log p | 2.6 |
| Esol log s | -3.53 |
| Esol solubility (mg/ml) | 0.112 |
| Esol solubility (mol/l) | 0.000295 |
| Esol class | Soluble |
| Ali log s | -3.88 |
| Ali solubility (mg/ml) | 0.0501 |
| Ali solubility (mol/l) | 0.000132 |
| Ali class | Soluble |
| Silicos-it logsw | -4.89 |
| Silicos-it solubility (mg/ml) | 0.00488 |
| Silicos-it solubility (mol/l) | 0.0000128 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.87 |
| 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 | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.277 |
| Logd | 3.229 |
| Logp | 3.648 |
| F (20%) | 0.088 |
| F (30%) | 0.007 |
| Mdck | 3.01E-05 |
| Ppb | 0.9691 |
| Vdss | 0.924 |
| Fu | 0.0422 |
| Cyp1a2-inh | 0.335 |
| Cyp1a2-sub | 0.498 |
| Cyp2c19-inh | 0.765 |
| Cyp2c19-sub | 0.82 |
| Cl | 4.595 |
| T12 | 0.183 |
| H-ht | 0.517 |
| Dili | 0.926 |
| Roa | 0.1 |
| Fdamdd | 0.864 |
| Skinsen | 0.069 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.079 |
| Bcf | 0.646 |
| Igc50 | 2.516 |
| Lc50 | 3.101 |
| Lc50dm | 3.999 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.503 |
| Nr-aromatase | 0.774 |
| Nr-er | 0.352 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.821 |
| Sr-are | 0.765 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.802 |
| Sr-p53 | 0.095 |
| Vol | 376.628 |
| Dense | 1.009 |
| Flex | 0.316 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.852 |
| Synth | 2.563 |
| Fsp3 | 0.632 |
| Mce-18 | 51.484 |
| Natural product-likeness | -1.627 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |