| General Information | |
|---|---|
| ZINC ID | ZINC000013472868 |
| Molecular Weight (Da) | 451 |
| SMILES | CCCCc1ccc(-n2nc(C(=O)NN3CCCCC3)c(C)c2-c2ccc(Cl)cc2)cc1 |
| Molecular Formula | C26Cl1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.191 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 7.207 |
| Activity (Ki) in nM | 257.04 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 1.13685703 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.38 |
| Ilogp | 5.03 |
| Xlogp3 | 7.11 |
| Wlogp | 5.59 |
| Mlogp | 4.95 |
| Silicos-it log p | 5.5 |
| Consensus log p | 5.64 |
| Esol log s | -6.98 |
| Esol solubility (mg/ml) | 0.0000472 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -7.98 |
| Ali solubility (mg/ml) | 0.00000469 |
| Ali solubility (mol/l) | 1.04E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.65 |
| Silicos-it solubility (mg/ml) | 0.00000101 |
| Silicos-it solubility (mol/l) | 2.25E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.341 |
| Logd | 5.228 |
| Logp | 6.258 |
| F (20%) | 0.003 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 99.29% |
| Vdss | 1.831 |
| Fu | 1.50% |
| Cyp1a2-inh | 0.107 |
| Cyp1a2-sub | 0.857 |
| Cyp2c19-inh | 0.844 |
| Cyp2c19-sub | 0.69 |
| Cl | 5.365 |
| T12 | 0.027 |
| H-ht | 0.719 |
| Dili | 0.939 |
| Roa | 0.689 |
| Fdamdd | 0.431 |
| Skinsen | 0.068 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.798 |
| Bcf | 1.96 |
| Igc50 | 5.133 |
| Lc50 | 6.127 |
| Lc50dm | 6.064 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.767 |
| Nr-aromatase | 0.944 |
| Nr-er | 0.821 |
| Nr-er-lbd | 0.057 |
| Nr-ppar-gamma | 0.75 |
| Sr-are | 0.911 |
| Sr-atad5 | 0.084 |
| Sr-hse | 0.639 |
| Sr-mmp | 0.951 |
| Sr-p53 | 0.921 |
| Vol | 468.286 |
| Dense | 0.961 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.482 |
| Synth | 2.399 |
| Fsp3 | 0.385 |
| Mce-18 | 50.111 |
| Natural product-likeness | -1.165 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |