| General Information | |
|---|---|
| ZINC ID | ZINC000084740418 |
| Molecular Weight (Da) | 399 |
| SMILES | Cn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21 |
| Molecular Formula | C27N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.701 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 5.006 |
| Activity (Ki) in nM | 97.724 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.97242927 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.44 |
| Ilogp | 3.84 |
| Xlogp3 | 5.51 |
| Wlogp | 5.47 |
| Mlogp | 4.51 |
| Silicos-it log p | 5.22 |
| Consensus log p | 4.91 |
| Esol log s | -5.82 |
| Esol solubility (mg/ml) | 0.0006 |
| Esol solubility (mol/l) | 0.00000151 |
| Esol class | Moderately |
| Ali log s | -5.98 |
| Ali solubility (mg/ml) | 0.000414 |
| Ali solubility (mol/l) | 0.00000104 |
| Ali class | Moderately |
| Silicos-it logsw | -7.76 |
| Silicos-it solubility (mg/ml) | 0.00000699 |
| Silicos-it solubility (mol/l) | 1.75E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.82 |
| 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 | 5.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.724 |
| Logd | 4.939 |
| Logp | 6.013 |
| F (20%) | 0.011 |
| F (30%) | 0.003 |
| Mdck | 8.43E-05 |
| Ppb | 0.9557 |
| Vdss | 1.162 |
| Fu | 0.0149 |
| Cyp1a2-inh | 0.314 |
| Cyp1a2-sub | 0.151 |
| Cyp2c19-inh | 0.579 |
| Cyp2c19-sub | 0.102 |
| Cl | 6.485 |
| T12 | 0.047 |
| H-ht | 0.447 |
| Dili | 0.111 |
| Roa | 0.208 |
| Fdamdd | 0.505 |
| Skinsen | 0.11 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.594 |
| Bcf | 3.124 |
| Igc50 | 4.868 |
| Lc50 | 5.741 |
| Lc50dm | 6.197 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.872 |
| Nr-aromatase | 0.005 |
| Nr-er | 0.402 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.134 |
| Sr-are | 0.597 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.828 |
| Sr-mmp | 0.661 |
| Sr-p53 | 0.481 |
| Vol | 433.901 |
| Dense | 0.918 |
| Flex | 0.172 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.621 |
| Synth | 3.53 |
| Fsp3 | 0.444 |
| Mce-18 | 77.897 |
| Natural product-likeness | -0.816 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |