| General Information | |
|---|---|
| ZINC ID | ZINC000084690887 |
| Molecular Weight (Da) | 427 |
| SMILES | C=CCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(Br)ccc21 |
| Molecular Formula | C23Br1N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.35 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 4.853 |
| Activity (Ki) in nM | 1096.478 |
| 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 | 0.98668092 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.98 |
| Xlogp3 | 5.32 |
| Wlogp | 5.22 |
| Mlogp | 4.42 |
| Silicos-it log p | 5.08 |
| Consensus log p | 4.8 |
| Esol log s | -5.69 |
| Esol solubility (mg/ml) | 8.69E-04 |
| Esol solubility (mol/l) | 2.03E-06 |
| Esol class | Moderately |
| Ali log s | -5.79 |
| Ali solubility (mg/ml) | 6.99E-04 |
| Ali solubility (mol/l) | 1.64E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.53 |
| Silicos-it solubility (mg/ml) | 1.26E-04 |
| Silicos-it solubility (mol/l) | 2.96E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.13 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.119 |
| Logd | 4.604 |
| Logp | 5.504 |
| F (20%) | 0.016 |
| F (30%) | 0.006 |
| Mdck | 4.12E-05 |
| Ppb | 0.8532 |
| Vdss | 0.978 |
| Fu | 0.0462 |
| Cyp1a2-inh | 0.303 |
| Cyp1a2-sub | 0.143 |
| Cyp2c19-inh | 0.846 |
| Cyp2c19-sub | 0.097 |
| Cl | 3.016 |
| T12 | 0.066 |
| H-ht | 0.241 |
| Dili | 0.152 |
| Roa | 0.521 |
| Fdamdd | 0.442 |
| Skinsen | 0.125 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.785 |
| Bcf | 2.776 |
| Igc50 | 4.579 |
| Lc50 | 6.028 |
| Lc50dm | 6.248 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.771 |
| Nr-aromatase | 0.004 |
| Nr-er | 0.318 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.428 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.867 |
| Sr-mmp | 0.339 |
| Sr-p53 | 0.113 |
| Vol | 397.83 |
| Dense | 1.071 |
| Flex | 24 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 4 |
| Synth | 0.653 |
| Fsp3 | 3.819 |
| Mce-18 | 0.522 |
| Natural product-likeness | 69.429 |
| Alarm nmr | -1.191 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |