| General Information | |
|---|---|
| ZINC ID | ZINC000095559803 |
| Molecular Weight (Da) | 390 |
| SMILES | CCCCCn1c(C)c(C(=O)c2cccc3cccc(Cl)c23)c2ccccc21 |
| Molecular Formula | C25Cl1N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.127 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 7.146 |
| Activity (Ki) in nM | 19.055 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 1.15981566 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.98 |
| Xlogp3 | 7.35 |
| Wlogp | 7.18 |
| Mlogp | 4.87 |
| Silicos-it log p | 7.16 |
| Consensus log p | 6.11 |
| Esol log s | -6.99 |
| Esol solubility (mg/ml) | 0.0000395 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -7.64 |
| Ali solubility (mg/ml) | 0.00000893 |
| Ali solubility (mol/l) | 2.29E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.54 |
| Silicos-it solubility (mg/ml) | 0.00000011 |
| Silicos-it solubility (mol/l) | 2.89E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.46 |
| 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 | 2 |
| Synthetic accessibility | 2.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.645 |
| Logd | 4.96 |
| Logp | 6.816 |
| F (20%) | 0.551 |
| F (30%) | 0.993 |
| Mdck | 8.42E-06 |
| Ppb | 0.9946 |
| Vdss | 1.38 |
| Fu | 0.0056 |
| Cyp1a2-inh | 0.897 |
| Cyp1a2-sub | 0.325 |
| Cyp2c19-inh | 0.822 |
| Cyp2c19-sub | 0.068 |
| Cl | 5.568 |
| T12 | 0.006 |
| H-ht | 0.093 |
| Dili | 0.902 |
| Roa | 0.083 |
| Fdamdd | 0.927 |
| Skinsen | 0.46 |
| Ec | 0.003 |
| Ei | 0.941 |
| Respiratory | 0.193 |
| Bcf | 2.009 |
| Igc50 | 5.584 |
| Lc50 | 6.659 |
| Lc50dm | 6.685 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.865 |
| Nr-aromatase | 0.843 |
| Nr-er | 0.756 |
| Nr-er-lbd | 0.773 |
| Nr-ppar-gamma | 0.589 |
| Sr-are | 0.788 |
| Sr-atad5 | 0.066 |
| Sr-hse | 0.571 |
| Sr-mmp | 0.893 |
| Sr-p53 | 0.6 |
| Vol | 415.364 |
| Dense | 0.937 |
| Flex | 0.273 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.253 |
| Synth | 2.233 |
| Fsp3 | 0.24 |
| Mce-18 | 22 |
| Natural product-likeness | -0.786 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |