| General Information | |
|---|---|
| ZINC ID | ZINC000040420618 |
| Molecular Weight (Da) | 489 |
| SMILES | O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1[S@]2=O |
| Molecular Formula | C27Cl1F1N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.474 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 34 |
| LogP | 5.909 |
| Activity (Ki) in nM | 63.0957 |
| Polar Surface Area (PSA) | 77.74 |
| 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 | 1.029 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.04 |
| Ilogp | 3.41 |
| Xlogp3 | 5.35 |
| Wlogp | 6.81 |
| Mlogp | 4.87 |
| Silicos-it log p | 6.36 |
| Consensus log p | 5.36 |
| Esol log s | -6.43 |
| Esol solubility (mg/ml) | 0.00018 |
| Esol solubility (mol/l) | 0.00000036 |
| Esol class | Poorly sol |
| Ali log s | -6.74 |
| Ali solubility (mg/ml) | 0.0000899 |
| Ali solubility (mol/l) | 0.00000018 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.41 |
| Silicos-it solubility (mg/ml) | 1.92E-09 |
| Silicos-it solubility (mol/l) | 3.93E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.48 |
| 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 | 2 |
| Synthetic accessibility | 4.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.087 |
| Logd | 2.992 |
| Logp | 4.757 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 101.18% |
| Vdss | 1.031 |
| Fu | 0.50% |
| Cyp1a2-inh | 0.491 |
| Cyp1a2-sub | 0.599 |
| Cyp2c19-inh | 0.767 |
| Cyp2c19-sub | 0.113 |
| Cl | 1.008 |
| T12 | 0.023 |
| H-ht | 0.28 |
| Dili | 0.892 |
| Roa | 0.122 |
| Fdamdd | 0.994 |
| Skinsen | 0.083 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.298 |
| Bcf | 2.939 |
| Igc50 | 5.498 |
| Lc50 | 5.372 |
| Lc50dm | 6.79 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.789 |
| Nr-aromatase | 0.594 |
| Nr-er | 0.448 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.081 |
| Sr-are | 0.83 |
| Sr-atad5 | 0.023 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.704 |
| Sr-p53 | 0.072 |
| Vol | 475.217 |
| Dense | 1.027 |
| Flex | 0.167 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.355 |
| Synth | 3.32 |
| Fsp3 | 0.037 |
| Mce-18 | 81 |
| Natural product-likeness | -1.117 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |