| General Information | |
|---|---|
| ZINC ID | ZINC000028463001 |
| Molecular Weight (Da) | 340 |
| SMILES | CCCCCn1cc(C(=O)Cc2cccc(Cl)c2)c2ccccc21 |
| Molecular Formula | C21Cl1N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.326 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 24 |
| LogP | 5.99 |
| Activity (Ki) in nM | 107.152 |
| Polar Surface Area (PSA) | 22 |
| 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 | 1.074 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.83 |
| Xlogp3 | 5.63 |
| Wlogp | 5.91 |
| Mlogp | 4.21 |
| Silicos-it log p | 5.95 |
| Consensus log p | 5.11 |
| Esol log s | -5.49 |
| Esol solubility (mg/ml) | 0.00109 |
| Esol solubility (mol/l) | 0.0000032 |
| Esol class | Moderately |
| Ali log s | -5.86 |
| Ali solubility (mg/ml) | 0.000474 |
| Ali solubility (mol/l) | 0.00000139 |
| Ali class | Moderately |
| Silicos-it logsw | -7.92 |
| Silicos-it solubility (mg/ml) | 0.0000041 |
| Silicos-it solubility (mol/l) | 1.21E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.38 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.902 |
| Logd | 4.735 |
| Logp | 5.977 |
| F (20%) | 0.164 |
| F (30%) | 0.385 |
| Mdck | 1.05E-05 |
| Ppb | 0.9787 |
| Vdss | 1.264 |
| Fu | 0.0116 |
| Cyp1a2-inh | 0.663 |
| Cyp1a2-sub | 0.419 |
| Cyp2c19-inh | 0.882 |
| Cyp2c19-sub | 0.064 |
| Cl | 8.051 |
| T12 | 0.062 |
| H-ht | 0.193 |
| Dili | 0.938 |
| Roa | 0.426 |
| Fdamdd | 0.409 |
| Skinsen | 0.099 |
| Ec | 0.003 |
| Ei | 0.131 |
| Respiratory | 0.164 |
| Bcf | 2.827 |
| Igc50 | 5.191 |
| Lc50 | 6.658 |
| Lc50dm | 6.032 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.528 |
| Nr-aromatase | 0.261 |
| Nr-er | 0.584 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.022 |
| Sr-are | 0.58 |
| Sr-atad5 | 0.193 |
| Sr-hse | 0.197 |
| Sr-mmp | 0.52 |
| Sr-p53 | 0.116 |
| Vol | 360.009 |
| Dense | 0.942 |
| Flex | 0.412 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.387 |
| Synth | 1.996 |
| Fsp3 | 0.286 |
| Mce-18 | 16 |
| Natural product-likeness | -1.284 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |