| General Information | |
|---|---|
| ZINC ID | ZINC000028702449 |
| Molecular Weight (Da) | 444 |
| SMILES | COc1ccc(-n2cc(C(=O)NC3CCCCC3)nc2-c2ccc(Cl)cc2Cl)cc1 |
| Molecular Formula | C23Cl2N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.557 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 6.05 |
| Activity (Ki) in nM | 4.8978 |
| Polar Surface Area (PSA) | 56.15 |
| 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 | 1.094 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.51 |
| Xlogp3 | 5.98 |
| Wlogp | 5.92 |
| Mlogp | 4.13 |
| Silicos-it log p | 5.08 |
| Consensus log p | 5.12 |
| Esol log s | -6.39 |
| Esol solubility (mg/ml) | 0.000183 |
| Esol solubility (mol/l) | 0.00000041 |
| Esol class | Poorly sol |
| Ali log s | -6.94 |
| Ali solubility (mg/ml) | 0.0000515 |
| Ali solubility (mol/l) | 0.00000011 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.12 |
| Silicos-it solubility (mg/ml) | 0.00000336 |
| Silicos-it solubility (mol/l) | 7.57E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.76 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.908 |
| Logd | 4.252 |
| Logp | 5.919 |
| F (20%) | 0.002 |
| F (30%) | 0.085 |
| Mdck | - |
| Ppb | 98.52% |
| Vdss | 0.721 |
| Fu | 1.06% |
| Cyp1a2-inh | 0.538 |
| Cyp1a2-sub | 0.49 |
| Cyp2c19-inh | 0.844 |
| Cyp2c19-sub | 0.113 |
| Cl | 2.68 |
| T12 | 0.024 |
| H-ht | 0.421 |
| Dili | 0.914 |
| Roa | 0.321 |
| Fdamdd | 0.918 |
| Skinsen | 0.127 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.485 |
| Bcf | 2.104 |
| Igc50 | 4.841 |
| Lc50 | 5.494 |
| Lc50dm | 5.649 |
| Nr-ar | 0.054 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.565 |
| Nr-aromatase | 0.835 |
| Nr-er | 0.719 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.194 |
| Sr-are | 0.911 |
| Sr-atad5 | 0.868 |
| Sr-hse | 0.286 |
| Sr-mmp | 0.803 |
| Sr-p53 | 0.894 |
| Vol | 429.403 |
| Dense | 1.032 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.532 |
| Synth | 2.276 |
| Fsp3 | 0.304 |
| Mce-18 | 52.8 |
| Natural product-likeness | -1.264 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |