| General Information | |
|---|---|
| ZINC ID | ZINC000095577460 |
| Molecular Weight (Da) | 371 |
| SMILES | CCCCCc1cc(OC)c2cc(Cc3ccccc3Cl)c(=O)oc2c1 |
| Molecular Formula | C22Cl1O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.171 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 26 |
| LogP | 6.945 |
| Activity (Ki) in nM | 186.209 |
| 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 | 1.21 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.38 |
| Xlogp3 | 6.86 |
| Wlogp | 5.78 |
| Mlogp | 4.59 |
| Silicos-it log p | 7.08 |
| Consensus log p | 5.74 |
| Esol log s | -6.45 |
| Esol solubility (mg/ml) | 0.00013 |
| Esol solubility (mol/l) | 0.00000035 |
| Esol class | Poorly sol |
| Ali log s | -7.5 |
| Ali solubility (mg/ml) | 0.0000118 |
| Ali solubility (mol/l) | 3.18E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.23 |
| Silicos-it solubility (mg/ml) | 0.00000021 |
| Silicos-it solubility (mol/l) | 5.92E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.69 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.17 |
| Logd | 4.652 |
| Logp | 6.542 |
| F (20%) | 0.012 |
| F (30%) | 0.397 |
| Mdck | 1.21E-05 |
| Ppb | 1.0028 |
| Vdss | 0.578 |
| Fu | 0.0091 |
| Cyp1a2-inh | 0.736 |
| Cyp1a2-sub | 0.875 |
| Cyp2c19-inh | 0.951 |
| Cyp2c19-sub | 0.172 |
| Cl | 5.041 |
| T12 | 0.123 |
| H-ht | 0.454 |
| Dili | 0.941 |
| Roa | 0.469 |
| Fdamdd | 0.914 |
| Skinsen | 0.201 |
| Ec | 0.003 |
| Ei | 0.422 |
| Respiratory | 0.08 |
| Bcf | 3.223 |
| Igc50 | 5.296 |
| Lc50 | 6.078 |
| Lc50dm | 6.243 |
| Nr-ar | 0.567 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.548 |
| Nr-aromatase | 0.465 |
| Nr-er | 0.511 |
| Nr-er-lbd | 0.125 |
| Nr-ppar-gamma | 0.748 |
| Sr-are | 0.428 |
| Sr-atad5 | 0.187 |
| Sr-hse | 0.043 |
| Sr-mmp | 0.665 |
| Sr-p53 | 0.431 |
| Vol | 383.889 |
| Dense | 0.964 |
| Flex | 0.389 |
| 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 | 0.391 |
| Synth | 2.261 |
| Fsp3 | 0.318 |
| Mce-18 | 17 |
| Natural product-likeness | 0.181 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |