| General Information | |
|---|---|
| ZINC ID | ZINC000045254606 |
| Molecular Weight (Da) | 515 |
| SMILES | C[C@H](NC(=O)C(C)(C)Nc1cc(C(F)(F)F)ccn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 |
| Molecular Formula | C27Cl1F3N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.887 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 36 |
| LogP | 6.461 |
| Activity (Ki) in nM | 354.813 |
| Polar Surface Area (PSA) | 77.81 |
| 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 | 0.874 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.3 |
| Ilogp | 4 |
| Xlogp3 | 6.47 |
| Wlogp | 7.31 |
| Mlogp | 4.11 |
| Silicos-it log p | 6.61 |
| Consensus log p | 5.7 |
| Esol log s | -6.82 |
| Esol solubility (mg/ml) | 0.0000781 |
| Esol solubility (mol/l) | 0.00000015 |
| Esol class | Poorly sol |
| Ali log s | -7.9 |
| Ali solubility (mg/ml) | 0.0000065 |
| Ali solubility (mol/l) | 1.26E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.22 |
| Silicos-it solubility (mg/ml) | 3.13E-08 |
| Silicos-it solubility (mol/l) | 6.08E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.85 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 4.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.667 |
| Logd | 4.425 |
| Logp | 6.017 |
| F (20%) | 0.003 |
| F (30%) | 0.001 |
| Mdck | 1.07E-05 |
| Ppb | 0.9832 |
| Vdss | 1.444 |
| Fu | 0.0082 |
| Cyp1a2-inh | 0.726 |
| Cyp1a2-sub | 0.819 |
| Cyp2c19-inh | 0.963 |
| Cyp2c19-sub | 0.284 |
| Cl | 6.227 |
| T12 | 0.024 |
| H-ht | 0.894 |
| Dili | 0.778 |
| Roa | 0.809 |
| Fdamdd | 0.928 |
| Skinsen | 0.031 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.948 |
| Bcf | 1.405 |
| Igc50 | 4.218 |
| Lc50 | 5.761 |
| Lc50dm | 6.596 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.014 |
| Nr-aromatase | 0.849 |
| Nr-er | 0.561 |
| Nr-er-lbd | 0.028 |
| Nr-ppar-gamma | 0.212 |
| Sr-are | 0.559 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.683 |
| Sr-p53 | 0.2 |
| Vol | 504.432 |
| Dense | 1.019 |
| Flex | 0.429 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 1 |
| Qed | 0.42 |
| Synth | 3.904 |
| Fsp3 | 0.296 |
| Mce-18 | 48 |
| Natural product-likeness | -0.951 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Rejected |