| General Information | |
|---|---|
| ZINC ID | ZINC000095581021 |
| Molecular Weight (Da) | 465 |
| SMILES | CCN(CC)c1ccc(CN(C(=O)Cc2ccc(Cl)cc2)C23CC4CC(CC(C4)C2)C3)cc1 |
| Molecular Formula | C29Cl1N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.939 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 33 |
| LogP | 6.529 |
| Activity (Ki) in nM | 38.019 |
| Polar Surface Area (PSA) | 23.55 |
| 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 | 1.01557195 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.55 |
| Ilogp | 4.49 |
| Xlogp3 | 6.97 |
| Wlogp | 6.57 |
| Mlogp | 5.52 |
| Silicos-it log p | 6.16 |
| Consensus log p | 5.94 |
| Esol log s | -6.79 |
| Esol solubility (mg/ml) | 7.55E-05 |
| Esol solubility (mol/l) | 1.62E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.28 |
| Ali solubility (mg/ml) | 2.45E-05 |
| Ali solubility (mol/l) | 5.27E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.47 |
| Silicos-it solubility (mg/ml) | 1.57E-06 |
| Silicos-it solubility (mol/l) | 3.38E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.19 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.536 |
| Logd | 5.234 |
| Logp | 7.027 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 1.07E-05 |
| Ppb | 0.9824 |
| Vdss | 1.11 |
| Fu | 0.0092 |
| Cyp1a2-inh | 0.094 |
| Cyp1a2-sub | 0.581 |
| Cyp2c19-inh | 0.72 |
| Cyp2c19-sub | 0.242 |
| Cl | 9.2 |
| T12 | 0.022 |
| H-ht | 0.203 |
| Dili | 0.15 |
| Roa | 0.119 |
| Fdamdd | 0.444 |
| Skinsen | 0.081 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.823 |
| Bcf | 3.584 |
| Igc50 | 4.964 |
| Lc50 | 6.185 |
| Lc50dm | 6.7 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.218 |
| Nr-aromatase | 0.557 |
| Nr-er | 0.337 |
| Nr-er-lbd | 0.086 |
| Nr-ppar-gamma | 0.048 |
| Sr-are | 0.85 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.725 |
| Sr-mmp | 0.816 |
| Sr-p53 | 0.606 |
| Vol | 494.897 |
| Dense | 0.938 |
| Flex | 25 |
| Nstereo | 0.36 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.432 |
| Fsp3 | 3.706 |
| Mce-18 | 0.552 |
| Natural product-likeness | 68.444 |
| Alarm nmr | -0.959 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |