| General Information | |
|---|---|
| ZINC ID | ZINC000066263976 |
| Molecular Weight (Da) | 453 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccc(Cl)cc1 |
| Molecular Formula | C27Cl1N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.362 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 6.527 |
| Activity (Ki) in nM | 22.909 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.02975893 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.56 |
| Ilogp | 4.2 |
| Xlogp3 | 6.49 |
| Wlogp | 6.06 |
| Mlogp | 4.2 |
| Silicos-it log p | 6.08 |
| Consensus log p | 5.41 |
| Esol log s | -6.49 |
| Esol solubility (mg/ml) | 1.48E-04 |
| Esol solubility (mol/l) | 3.26E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.36 |
| Ali solubility (mg/ml) | 1.98E-05 |
| Ali solubility (mol/l) | 4.38E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.18 |
| Silicos-it solubility (mg/ml) | 2.97E-06 |
| Silicos-it solubility (mol/l) | 6.55E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.46 |
| 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 | 3 |
| Synthetic accessibility | 5.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.59 |
| Logd | 4.891 |
| Logp | 6.18 |
| F (20%) | 0.002 |
| F (30%) | 0.031 |
| Mdck | 2.29E-05 |
| Ppb | 0.9784 |
| Vdss | 0.609 |
| Fu | 0.0103 |
| Cyp1a2-inh | 0.147 |
| Cyp1a2-sub | 0.182 |
| Cyp2c19-inh | 0.623 |
| Cyp2c19-sub | 0.068 |
| Cl | 2.619 |
| T12 | 0.01 |
| H-ht | 0.538 |
| Dili | 0.393 |
| Roa | 0.258 |
| Fdamdd | 0.641 |
| Skinsen | 0.091 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.406 |
| Bcf | 3.038 |
| Igc50 | 5.153 |
| Lc50 | 6.071 |
| Lc50dm | 6.439 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.682 |
| Nr-aromatase | 0.77 |
| Nr-er | 0.326 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.02 |
| Sr-are | 0.705 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.914 |
| Sr-mmp | 0.882 |
| Sr-p53 | 0.876 |
| Vol | 469.096 |
| Dense | 0.964 |
| Flex | 26 |
| Nstereo | 0.308 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.519 |
| Fsp3 | 3.77 |
| Mce-18 | 0.556 |
| Natural product-likeness | 69.333 |
| Alarm nmr | -0.66 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |