| General Information | |
|---|---|
| ZINC ID | ZINC000028702477 |
| Molecular Weight (Da) | 400 |
| SMILES | CC1CCC(n2cc(C(=O)NC3CCCCC3)nc2-c2ccccc2Cl)CC1 |
| Molecular Formula | C23Cl1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.074 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 5.935 |
| Activity (Ki) in nM | 16.9824 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 1.006 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.57 |
| Ilogp | 4.37 |
| Xlogp3 | 5.69 |
| Wlogp | 6.02 |
| Mlogp | 4.18 |
| Silicos-it log p | 4.6 |
| Consensus log p | 4.97 |
| Esol log s | -5.87 |
| Esol solubility (mg/ml) | 0.000546 |
| Esol solubility (mol/l) | 0.00000136 |
| Esol class | Moderately |
| Ali log s | -6.44 |
| Ali solubility (mg/ml) | 0.000145 |
| Ali solubility (mol/l) | 0.00000036 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.5 |
| Silicos-it solubility (mg/ml) | 0.000128 |
| Silicos-it solubility (mol/l) | 0.00000032 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.7 |
| Lipinski number of violations | 1 |
| 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 | 3.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.598 |
| Logd | 4.728 |
| Logp | 6.096 |
| F (20%) | 0.007 |
| F (30%) | 0.088 |
| Mdck | - |
| Ppb | 97.21% |
| Vdss | 2.449 |
| Fu | 0.69% |
| Cyp1a2-inh | 0.395 |
| Cyp1a2-sub | 0.271 |
| Cyp2c19-inh | 0.884 |
| Cyp2c19-sub | 0.081 |
| Cl | 5.086 |
| T12 | 0.015 |
| H-ht | 0.783 |
| Dili | 0.794 |
| Roa | 0.944 |
| Fdamdd | 0.77 |
| Skinsen | 0.141 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.764 |
| Bcf | 1.679 |
| Igc50 | 4.748 |
| Lc50 | 5.268 |
| Lc50dm | 5.401 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.015 |
| Nr-aromatase | 0.81 |
| Nr-er | 0.461 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.033 |
| Sr-are | 0.578 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.053 |
| Sr-mmp | 0.659 |
| Sr-p53 | 0.489 |
| Vol | 413.311 |
| Dense | 0.966 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.683 |
| Synth | 2.452 |
| Fsp3 | 0.565 |
| Mce-18 | 56 |
| Natural product-likeness | -1.067 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |