| General Information | |
|---|---|
| ZINC ID | ZINC000084739550 |
| Molecular Weight (Da) | 429 |
| SMILES | C=CCn1cc(C(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccco3)ccc21 |
| Molecular Formula | C27N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.025 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 4.642 |
| Activity (Ki) in nM | 10.233 |
| Polar Surface Area (PSA) | 64.24 |
| 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 | 0.98984921 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.84 |
| Xlogp3 | 5.3 |
| Wlogp | 5.36 |
| Mlogp | 2.72 |
| Silicos-it log p | 4.91 |
| Consensus log p | 4.43 |
| Esol log s | -5.7 |
| Esol solubility (mg/ml) | 0.00086 |
| Esol solubility (mol/l) | 0.00000201 |
| Esol class | Moderately |
| Ali log s | -6.4 |
| Ali solubility (mg/ml) | 0.000171 |
| Ali solubility (mol/l) | 0.00000039 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.95 |
| Silicos-it solubility (mg/ml) | 0.000048 |
| Silicos-it solubility (mol/l) | 0.00000011 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.15 |
| Lipinski number of violations | 0 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.582 |
| Logd | 4.488 |
| Logp | 5.581 |
| F (20%) | 0.472 |
| F (30%) | 0.986 |
| Mdck | 3.06E-05 |
| Ppb | 0.9501 |
| Vdss | 1.157 |
| Fu | 0.0098 |
| Cyp1a2-inh | 0.346 |
| Cyp1a2-sub | 0.088 |
| Cyp2c19-inh | 0.798 |
| Cyp2c19-sub | 0.06 |
| Cl | 3.689 |
| T12 | 0.015 |
| H-ht | 0.385 |
| Dili | 0.365 |
| Roa | 0.884 |
| Fdamdd | 0.803 |
| Skinsen | 0.035 |
| Ec | 0.003 |
| Ei | 0.033 |
| Respiratory | 0.91 |
| Bcf | 2.269 |
| Igc50 | 5.07 |
| Lc50 | 6.395 |
| Lc50dm | 6.706 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.953 |
| Nr-aromatase | 0.014 |
| Nr-er | 0.62 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.845 |
| Sr-atad5 | 0.067 |
| Sr-hse | 0.883 |
| Sr-mmp | 0.699 |
| Sr-p53 | 0.879 |
| Vol | 448.845 |
| Dense | 0.954 |
| Flex | 0.233 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 7 |
| Qed | 0.327 |
| Synth | 3.988 |
| Fsp3 | 0.407 |
| Mce-18 | 80.842 |
| Natural product-likeness | -1.013 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |