| General Information | |
|---|---|
| ZINC ID | ZINC000299863834 |
| Molecular Weight (Da) | 370 |
| SMILES | CCN(CC)c1ccc(CCNC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1 |
| Molecular Formula | C21Cl1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.638 |
| HBA | 1 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 26 |
| LogP | 4.673 |
| Activity (Ki) in nM | 79.4328 |
| Polar Surface Area (PSA) | 48.13 |
| 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 | 0.775 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.78 |
| Xlogp3 | 5.1 |
| Wlogp | 4.64 |
| Mlogp | 3.42 |
| Silicos-it log p | 5 |
| Consensus log p | 4.39 |
| Esol log s | -5.25 |
| Esol solubility (mg/ml) | 0.0021 |
| Esol solubility (mol/l) | 0.00000569 |
| Esol class | Moderately |
| Ali log s | -5.85 |
| Ali solubility (mg/ml) | 0.000517 |
| Ali solubility (mol/l) | 0.0000014 |
| Ali class | Moderately |
| Silicos-it logsw | -8.09 |
| Silicos-it solubility (mg/ml) | 0.00000299 |
| Silicos-it solubility (mol/l) | 8.07E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.94 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.717 |
| Logd | 4.397 |
| Logp | 5.557 |
| F (20%) | 0.003 |
| F (30%) | 0.013 |
| Mdck | - |
| Ppb | 97.33% |
| Vdss | 1.521 |
| Fu | 1.46% |
| Cyp1a2-inh | 0.939 |
| Cyp1a2-sub | 0.827 |
| Cyp2c19-inh | 0.951 |
| Cyp2c19-sub | 0.087 |
| Cl | 6.587 |
| T12 | 0.219 |
| H-ht | 0.61 |
| Dili | 0.646 |
| Roa | 0.596 |
| Fdamdd | 0.938 |
| Skinsen | 0.894 |
| Ec | 0.003 |
| Ei | 0.043 |
| Respiratory | 0.965 |
| Bcf | 1.33 |
| Igc50 | 4.62 |
| Lc50 | 5.304 |
| Lc50dm | 6.147 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.94 |
| Nr-aromatase | 0.934 |
| Nr-er | 0.49 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.026 |
| Sr-are | 0.865 |
| Sr-atad5 | 0.625 |
| Sr-hse | 0.534 |
| Sr-mmp | 0.61 |
| Sr-p53 | 0.709 |
| Vol | 382.003 |
| Dense | 0.966 |
| Flex | 0.471 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.637 |
| Synth | 2.147 |
| Fsp3 | 0.286 |
| Mce-18 | 17 |
| Natural product-likeness | -1.428 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |