| General Information | |
|---|---|
| ZINC ID | ZINC000095583071 |
| Molecular Weight (Da) | 429 |
| SMILES | CCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 |
| Molecular Formula | C23Cl1N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.129 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 5.631 |
| Activity (Ki) in nM | 1778.28 |
| Polar Surface Area (PSA) | 49 |
| 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 | 0.94328379 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.9 |
| Xlogp3 | 5.61 |
| Wlogp | 6.51 |
| Mlogp | 4.5 |
| Silicos-it log p | 4 |
| Consensus log p | 4.9 |
| Esol log s | -5.97 |
| Esol solubility (mg/ml) | 0.000465 |
| Esol solubility (mol/l) | 0.00000108 |
| Esol class | Moderately |
| Ali log s | -6.4 |
| Ali solubility (mg/ml) | 0.00017 |
| Ali solubility (mol/l) | 0.00000039 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.53 |
| Silicos-it solubility (mg/ml) | 0.00000127 |
| Silicos-it solubility (mol/l) | 2.95E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.93 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.468 |
| Logd | 4.454 |
| Logp | 5.958 |
| F (20%) | 0.018 |
| F (30%) | 0.01 |
| Mdck | - |
| Ppb | 99.76% |
| Vdss | 0.64 |
| Fu | 0.68% |
| Cyp1a2-inh | 0.466 |
| Cyp1a2-sub | 0.686 |
| Cyp2c19-inh | 0.939 |
| Cyp2c19-sub | 0.192 |
| Cl | 5.468 |
| T12 | 0.067 |
| H-ht | 0.242 |
| Dili | 0.989 |
| Roa | 0.45 |
| Fdamdd | 0.143 |
| Skinsen | 0.07 |
| Ec | 0.003 |
| Ei | 0.068 |
| Respiratory | 0.598 |
| Bcf | 1.919 |
| Igc50 | 4.891 |
| Lc50 | 5.675 |
| Lc50dm | 6.706 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.02 |
| Nr-ahr | 0.49 |
| Nr-aromatase | 0.962 |
| Nr-er | 0.762 |
| Nr-er-lbd | 0.081 |
| Nr-ppar-gamma | 0.112 |
| Sr-are | 0.859 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.927 |
| Sr-p53 | 0.179 |
| Vol | 430.261 |
| Dense | 0.995 |
| Flex | 0.4 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.47 |
| Synth | 2.04 |
| Fsp3 | 0.217 |
| Mce-18 | 19 |
| Natural product-likeness | -1.683 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |