| General Information | |
|---|---|
| ZINC ID | ZINC000040934058 |
| Molecular Weight (Da) | 459 |
| SMILES | Cc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cc(-c2ccccc2)n1Cc1ccc(Cl)cc1 |
| Molecular Formula | C29Cl1N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.852 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 6.708 |
| Activity (Ki) in nM | 70.7946 |
| Polar Surface Area (PSA) | 34.03 |
| 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 | 1.022 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.41 |
| Ilogp | 4.64 |
| Xlogp3 | 6.61 |
| Wlogp | 6.72 |
| Mlogp | 5.33 |
| Silicos-it log p | 6 |
| Consensus log p | 5.86 |
| Esol log s | -6.84 |
| Esol solubility (mg/ml) | 0.000067 |
| Esol solubility (mol/l) | 0.00000014 |
| Esol class | Poorly sol |
| Ali log s | -7.13 |
| Ali solubility (mg/ml) | 0.0000344 |
| Ali solubility (mol/l) | 0.00000007 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.71 |
| Silicos-it solubility (mg/ml) | 0.0000009 |
| Silicos-it solubility (mol/l) | 1.96E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.41 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.374 |
| Logd | 5.194 |
| Logp | 6.779 |
| F (20%) | 0.021 |
| F (30%) | 0.162 |
| Mdck | - |
| Ppb | 99.94% |
| Vdss | 1.685 |
| Fu | 0.38% |
| Cyp1a2-inh | 0.16 |
| Cyp1a2-sub | 0.107 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.067 |
| Cl | 5.476 |
| T12 | 0.008 |
| H-ht | 0.12 |
| Dili | 0.38 |
| Roa | 0.086 |
| Fdamdd | 0.063 |
| Skinsen | 0.014 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.143 |
| Bcf | 3.698 |
| Igc50 | 5.278 |
| Lc50 | 6.493 |
| Lc50dm | 6.755 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.048 |
| Nr-aromatase | 0.738 |
| Nr-er | 0.28 |
| Nr-er-lbd | 0.031 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.336 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.723 |
| Sr-mmp | 0.892 |
| Sr-p53 | 0.043 |
| Vol | 481.068 |
| Dense | 0.952 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.452 |
| Synth | 3.5 |
| Fsp3 | 0.414 |
| Mce-18 | 77.122 |
| Natural product-likeness | -1.118 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |