| General Information | |
|---|---|
| ZINC ID | ZINC000036294812 |
| Molecular Weight (Da) | 423 |
| SMILES | C[C@H](NC(=O)C(C)(C)Oc1ccncc1)[C@H](Cc1ccc(Cl)cc1)c1ccccc1 |
| Molecular Formula | C25Cl1N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.132 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 5.273 |
| Activity (Ki) in nM | 1202.264 |
| Polar Surface Area (PSA) | 51.22 |
| 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 | 1.08 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.78 |
| Xlogp3 | 5.52 |
| Wlogp | 5.42 |
| Mlogp | 3.65 |
| Silicos-it log p | 5.74 |
| Consensus log p | 4.82 |
| Esol log s | -5.79 |
| Esol solubility (mg/ml) | 0.000686 |
| Esol solubility (mol/l) | 0.00000162 |
| Esol class | Moderately |
| Ali log s | -6.35 |
| Ali solubility (mg/ml) | 0.000187 |
| Ali solubility (mol/l) | 0.00000044 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.03 |
| Silicos-it solubility (mg/ml) | 0.00000039 |
| Silicos-it solubility (mol/l) | 9.35E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.96 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.993 |
| Logd | 4.224 |
| Logp | 5.253 |
| F (20%) | 0.019 |
| F (30%) | 0.002 |
| Mdck | 1.91E-05 |
| Ppb | 0.9835 |
| Vdss | 2.121 |
| Fu | 0.0125 |
| Cyp1a2-inh | 0.83 |
| Cyp1a2-sub | 0.441 |
| Cyp2c19-inh | 0.926 |
| Cyp2c19-sub | 0.17 |
| Cl | 4.262 |
| T12 | 0.111 |
| H-ht | 0.918 |
| Dili | 0.972 |
| Roa | 0.29 |
| Fdamdd | 0.682 |
| Skinsen | 0.052 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.118 |
| Bcf | 1.83 |
| Igc50 | 4.121 |
| Lc50 | 5.066 |
| Lc50dm | 4.574 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.065 |
| Nr-aromatase | 0.839 |
| Nr-er | 0.334 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.204 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.148 |
| Sr-mmp | 0.588 |
| Sr-p53 | 0.017 |
| Vol | 443.707 |
| Dense | 0.951 |
| Flex | 0.474 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.527 |
| Synth | 3.02 |
| Fsp3 | 0.28 |
| Mce-18 | 38 |
| Natural product-likeness | -0.697 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |