| General Information | |
|---|---|
| ZINC ID | ZINC000095572393 |
| Molecular Weight (Da) | 424 |
| SMILES | Cc1ccc(C[C@H]2CN(C(=O)NC3CCCCC3)N=C2c2ccc(Cl)c(C)c2)cc1 |
| Molecular Formula | C25Cl1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.563 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 7.301 |
| Activity (Ki) in nM | 371.535 |
| Polar Surface Area (PSA) | 44.7 |
| 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 | 1.14007079 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.44 |
| Ilogp | 4.6 |
| Xlogp3 | 6.16 |
| Wlogp | 5.12 |
| Mlogp | 5.16 |
| Silicos-it log p | 5.95 |
| Consensus log p | 5.4 |
| Esol log s | -6.25 |
| Esol solubility (mg/ml) | 2.39E-04 |
| Esol solubility (mol/l) | 5.63E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.88 |
| Ali solubility (mg/ml) | 5.56E-05 |
| Ali solubility (mol/l) | 1.31E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.02 |
| Silicos-it solubility (mg/ml) | 4.09E-06 |
| Silicos-it solubility (mol/l) | 9.64E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.51 |
| 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 | 2 |
| Synthetic accessibility | 4.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.377 |
| Logd | 5.123 |
| Logp | 6.395 |
| F (20%) | 0.071 |
| F (30%) | 0.01 |
| Mdck | 2.38E-05 |
| Ppb | 0.9865 |
| Vdss | 0.865 |
| Fu | 0.0188 |
| Cyp1a2-inh | 0.242 |
| Cyp1a2-sub | 0.957 |
| Cyp2c19-inh | 0.829 |
| Cyp2c19-sub | 0.489 |
| Cl | 2.313 |
| T12 | 0.037 |
| H-ht | 0.402 |
| Dili | 0.886 |
| Roa | 0.059 |
| Fdamdd | 0.731 |
| Skinsen | 0.131 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.788 |
| Bcf | 1.422 |
| Igc50 | 5.065 |
| Lc50 | 5.845 |
| Lc50dm | 5.308 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.735 |
| Nr-aromatase | 0.911 |
| Nr-er | 0.736 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.815 |
| Sr-are | 0.365 |
| Sr-atad5 | 0.05 |
| Sr-hse | 0.672 |
| Sr-mmp | 0.85 |
| Sr-p53 | 0.593 |
| Vol | 442.63 |
| Dense | 0.956 |
| Flex | 24 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.655 |
| Fsp3 | 3.004 |
| Mce-18 | 0.44 |
| Natural product-likeness | 75.778 |
| Alarm nmr | -0.869 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |