| General Information | |
|---|---|
| ZINC ID | ZINC000095604753 |
| Molecular Weight (Da) | 333 |
| SMILES | CCCCn1c(C)c(C)cc(NC(=O)c2ccccc2Cl)c1=O |
| Molecular Formula | C18Cl1N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.658 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 23 |
| LogP | 4.417 |
| Activity (Ki) in nM | 15.849 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.08028352 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.34 |
| Xlogp3 | 3.6 |
| Wlogp | 3.98 |
| Mlogp | 3.37 |
| Silicos-it log p | 4.43 |
| Consensus log p | 3.74 |
| Esol log s | -4.16 |
| Esol solubility (mg/ml) | 2.29E-02 |
| Esol solubility (mol/l) | 6.89E-05 |
| Esol class | Moderately |
| Ali log s | -4.36 |
| Ali solubility (mg/ml) | 1.45E-02 |
| Ali solubility (mol/l) | 4.36E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.59 |
| Silicos-it solubility (mg/ml) | 8.59E-05 |
| Silicos-it solubility (mol/l) | 2.58E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.77 |
| 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 | 2.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.644 |
| Logd | 3.736 |
| Logp | 4.087 |
| F (20%) | 0.033 |
| F (30%) | 0.616 |
| Mdck | 1.70E-05 |
| Ppb | 0.9651 |
| Vdss | 0.936 |
| Fu | 0.0306 |
| Cyp1a2-inh | 0.564 |
| Cyp1a2-sub | 0.945 |
| Cyp2c19-inh | 0.771 |
| Cyp2c19-sub | 0.639 |
| Cl | 3.908 |
| T12 | 0.111 |
| H-ht | 0.678 |
| Dili | 0.914 |
| Roa | 0.05 |
| Fdamdd | 0.582 |
| Skinsen | 0.192 |
| Ec | 0.003 |
| Ei | 0.202 |
| Respiratory | 0.347 |
| Bcf | 1.519 |
| Igc50 | 4.377 |
| Lc50 | 5.408 |
| Lc50dm | 5.061 |
| Nr-ar | 0.263 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.887 |
| Nr-aromatase | 0.34 |
| Nr-er | 0.18 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.051 |
| Sr-are | 0.215 |
| Sr-atad5 | 0.048 |
| Sr-hse | 0.054 |
| Sr-mmp | 0.431 |
| Sr-p53 | 0.499 |
| Vol | 339.101 |
| Dense | 0.979 |
| Flex | 14 |
| Nstereo | 0.429 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.893 |
| Fsp3 | 2.064 |
| Mce-18 | 0.333 |
| Natural product-likeness | 14 |
| Alarm nmr | -1.589 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |