| General Information | |
|---|---|
| ZINC ID | ZINC000040874524 |
| Molecular Weight (Da) | 432 |
| SMILES | O=C(NCC1CCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 |
| Molecular Formula | C23Cl2N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.329 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 6.053 |
| Activity (Ki) in nM | 3467.37 |
| 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 | 0.78625464 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 4.4 |
| Xlogp3 | 5.1 |
| Wlogp | 4.12 |
| Mlogp | 4.49 |
| Silicos-it log p | 4.58 |
| Consensus log p | 4.54 |
| Esol log s | -5.58 |
| Esol solubility (mg/ml) | 0.00114 |
| Esol solubility (mol/l) | 0.00000264 |
| Esol class | Moderately |
| Ali log s | -5.59 |
| Ali solubility (mg/ml) | 0.00111 |
| Ali solubility (mol/l) | 0.00000257 |
| Ali class | Moderately |
| Silicos-it logsw | -7.15 |
| Silicos-it solubility (mg/ml) | 0.0000305 |
| Silicos-it solubility (mol/l) | 7.05E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.32 |
| Lipinski number of violations | 1 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.505 |
| Logd | 4.622 |
| Logp | 5.479 |
| F (20%) | 0.003 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 97.05% |
| Vdss | 1.814 |
| Fu | 1.47% |
| Cyp1a2-inh | 0.168 |
| Cyp1a2-sub | 0.937 |
| Cyp2c19-inh | 0.849 |
| Cyp2c19-sub | 0.848 |
| Cl | 4.603 |
| T12 | 0.02 |
| H-ht | 0.726 |
| Dili | 0.475 |
| Roa | 0.174 |
| Fdamdd | 0.664 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.227 |
| Bcf | 1.79 |
| Igc50 | 4.32 |
| Lc50 | 5.164 |
| Lc50dm | 4.128 |
| Nr-ar | 0.066 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.02 |
| Nr-aromatase | 0.028 |
| Nr-er | 0.248 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.614 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.128 |
| Sr-mmp | 0.491 |
| Sr-p53 | 0.658 |
| Vol | 425.886 |
| Dense | 1.012 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.704 |
| Synth | 2.144 |
| Fsp3 | 0.435 |
| Mce-18 | 52.182 |
| Natural product-likeness | -1.286 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |