| General Information | |
|---|---|
| ZINC ID | ZINC000040872720 |
| Molecular Weight (Da) | 505 |
| SMILES | O=C(NCC1CCCCC1)N1CCN([C@@H](c2ccc(Br)cc2)c2ccccc2Cl)CC1 |
| Molecular Formula | C25Br1Cl1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.349 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 7.049 |
| Activity (Ki) in nM | 125.893 |
| Polar Surface Area (PSA) | 35.58 |
| 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 | 0.97316676 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.8 |
| Xlogp3 | 6.24 |
| Wlogp | 5.01 |
| Mlogp | 4.99 |
| Silicos-it log p | 5.09 |
| Consensus log p | 5.23 |
| Esol log s | -6.73 |
| Esol solubility (mg/ml) | 0.0000949 |
| Esol solubility (mol/l) | 0.00000018 |
| Esol class | Poorly sol |
| Ali log s | -6.77 |
| Ali solubility (mg/ml) | 0.000085 |
| Ali solubility (mol/l) | 0.00000016 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.87 |
| Silicos-it solubility (mg/ml) | 0.00000681 |
| Silicos-it solubility (mol/l) | 1.35E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.95 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.132 |
| Logd | 4.606 |
| Logp | 6.059 |
| F (20%) | 0.003 |
| F (30%) | 0.014 |
| Mdck | - |
| Ppb | 97.56% |
| Vdss | 1.131 |
| Fu | 0.79% |
| Cyp1a2-inh | 0.135 |
| Cyp1a2-sub | 0.899 |
| Cyp2c19-inh | 0.872 |
| Cyp2c19-sub | 0.923 |
| Cl | 3.154 |
| T12 | 0.014 |
| H-ht | 0.914 |
| Dili | 0.64 |
| Roa | 0.096 |
| Fdamdd | 0.923 |
| Skinsen | 0.051 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.543 |
| Bcf | 1.991 |
| Igc50 | 5.098 |
| Lc50 | 6.645 |
| Lc50dm | 4.775 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.104 |
| Nr-aromatase | 0.076 |
| Nr-er | 0.279 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.514 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.438 |
| Sr-mmp | 0.627 |
| Sr-p53 | 0.151 |
| Vol | 464.55 |
| Dense | 1.083 |
| Flex | 0.28 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.534 |
| Synth | 2.699 |
| Fsp3 | 0.48 |
| Mce-18 | 74.351 |
| Natural product-likeness | -1.414 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |