| General Information | |
|---|---|
| ZINC ID | ZINC000040891817 |
| Molecular Weight (Da) | 315 |
| SMILES | COc1cc(C)cc2oc(=O)c(Cc3ccc(Cl)cc3)cc12 |
| Molecular Formula | C18Cl1O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 85.767 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 22 |
| LogP | 5.12 |
| Activity (Ki) in nM | 9332.543 |
| Polar Surface Area (PSA) | 39.44 |
| 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 | 2.012 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.54 |
| Xlogp3 | 4.8 |
| Wlogp | 4.35 |
| Mlogp | 3.71 |
| Silicos-it log p | 5.52 |
| Consensus log p | 4.38 |
| Esol log s | -5.16 |
| Esol solubility (mg/ml) | 0.0022 |
| Esol solubility (mol/l) | 0.00000699 |
| Esol class | Moderately |
| Ali log s | -5.36 |
| Ali solubility (mg/ml) | 0.00137 |
| Ali solubility (mol/l) | 0.00000436 |
| Ali class | Moderately |
| Silicos-it logsw | -7.65 |
| Silicos-it solubility (mg/ml) | 0.00000711 |
| Silicos-it solubility (mol/l) | 2.26E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.81 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.555 |
| Logd | 3.879 |
| Logp | 4.671 |
| F (20%) | 0.003 |
| F (30%) | 0.042 |
| Mdck | 1.50E-05 |
| Ppb | 1.0012 |
| Vdss | 0.345 |
| Fu | 0.0065 |
| Cyp1a2-inh | 0.843 |
| Cyp1a2-sub | 0.956 |
| Cyp2c19-inh | 0.967 |
| Cyp2c19-sub | 0.398 |
| Cl | 5.589 |
| T12 | 0.179 |
| H-ht | 0.48 |
| Dili | 0.945 |
| Roa | 0.118 |
| Fdamdd | 0.725 |
| Skinsen | 0.074 |
| Ec | 0.003 |
| Ei | 0.333 |
| Respiratory | 0.039 |
| Bcf | 3.167 |
| Igc50 | 4.913 |
| Lc50 | 5.474 |
| Lc50dm | 6.225 |
| Nr-ar | 0.313 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.756 |
| Nr-aromatase | 0.08 |
| Nr-er | 0.418 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.067 |
| Sr-are | 0.182 |
| Sr-atad5 | 0.28 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.313 |
| Sr-p53 | 0.412 |
| Vol | 314.705 |
| Dense | 0.998 |
| Flex | 0.167 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.674 |
| Synth | 2.099 |
| Fsp3 | 0.167 |
| Mce-18 | 17 |
| Natural product-likeness | 0.085 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |