| General Information | |
|---|---|
| ZINC ID | ZINC000029038034 |
| Molecular Weight (Da) | 377 |
| SMILES | Cc1ccc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)cc1S(=O)(=O)N1CCC1 |
| Molecular Formula | C20N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.882 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 2.757 |
| Activity (Ki) in nM | 12.882 |
| Polar Surface Area (PSA) | 66.07 |
| 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 | 0.70783162 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.2 |
| Xlogp3 | 3.43 |
| Wlogp | 3.36 |
| Mlogp | 2.66 |
| Silicos-it log p | 2.34 |
| Consensus log p | 3 |
| Esol log s | -4.24 |
| Esol solubility (mg/ml) | 2.16E-02 |
| Esol solubility (mol/l) | 5.73E-05 |
| Esol class | Moderately |
| Ali log s | -4.5 |
| Ali solubility (mg/ml) | 1.20E-02 |
| Ali solubility (mol/l) | 3.18E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.14 |
| Silicos-it solubility (mg/ml) | 2.74E-02 |
| Silicos-it solubility (mol/l) | 7.28E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.16 |
| 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 | 3.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.942 |
| Logd | 3.251 |
| Logp | 3.797 |
| F (20%) | 0.972 |
| F (30%) | 0.027 |
| Mdck | 1.18E-05 |
| Ppb | 0.9535 |
| Vdss | 1.035 |
| Fu | 0.0604 |
| Cyp1a2-inh | 0.293 |
| Cyp1a2-sub | 0.936 |
| Cyp2c19-inh | 0.761 |
| Cyp2c19-sub | 0.815 |
| Cl | 3.125 |
| T12 | 0.102 |
| H-ht | 0.704 |
| Dili | 0.952 |
| Roa | 0.047 |
| Fdamdd | 0.312 |
| Skinsen | 0.078 |
| Ec | 0.003 |
| Ei | 0.054 |
| Respiratory | 0.687 |
| Bcf | 0.629 |
| Igc50 | 3.947 |
| Lc50 | 4.406 |
| Lc50dm | 3.745 |
| Nr-ar | 0.052 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.125 |
| Nr-aromatase | 0.689 |
| Nr-er | 0.24 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.682 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.101 |
| Sr-mmp | 0.813 |
| Sr-p53 | 0.023 |
| Vol | 376.578 |
| Dense | 0.999 |
| Flex | 24 |
| Nstereo | 0.167 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.815 |
| Fsp3 | 2.843 |
| Mce-18 | 0.65 |
| Natural product-likeness | 85.727 |
| Alarm nmr | -1.768 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |