| General Information | |
|---|---|
| ZINC ID | ZINC000049113653 |
| Molecular Weight (Da) | 476 |
| SMILES | COc1ccc([C@H](c2ccc(Cl)cc2Cl)N2CCN(C(=O)NC3CCCCC3)CC2)cc1 |
| Molecular Formula | C25Cl2N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.262 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 6.618 |
| Activity (Ki) in nM | 288.403 |
| Polar Surface Area (PSA) | 44.81 |
| 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 | 0.986 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.74 |
| Xlogp3 | 5.59 |
| Wlogp | 4.67 |
| Mlogp | 4.33 |
| Silicos-it log p | 4.72 |
| Consensus log p | 4.81 |
| Esol log s | -6.13 |
| Esol solubility (mg/ml) | 0.000352 |
| Esol solubility (mol/l) | 0.00000073 |
| Esol class | Poorly sol |
| Ali log s | -6.29 |
| Ali solubility (mg/ml) | 0.000243 |
| Ali solubility (mol/l) | 0.0000005 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.39 |
| Silicos-it solubility (mg/ml) | 0.0000195 |
| Silicos-it solubility (mol/l) | 4.08E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.24 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.967 |
| Logd | 4.574 |
| Logp | 5.595 |
| F (20%) | 0.004 |
| F (30%) | 0.018 |
| Mdck | 1.18E-05 |
| Ppb | 0.973 |
| Vdss | 1.433 |
| Fu | 0.0165 |
| Cyp1a2-inh | 0.15 |
| Cyp1a2-sub | 0.948 |
| Cyp2c19-inh | 0.852 |
| Cyp2c19-sub | 0.897 |
| Cl | 4.939 |
| T12 | 0.046 |
| H-ht | 0.888 |
| Dili | 0.765 |
| Roa | 0.121 |
| Fdamdd | 0.769 |
| Skinsen | 0.06 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.793 |
| Bcf | 1.22 |
| Igc50 | 4.799 |
| Lc50 | 6.301 |
| Lc50dm | 3.904 |
| Nr-ar | 0.252 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.575 |
| Nr-aromatase | 0.124 |
| Nr-er | 0.309 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.618 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.054 |
| Sr-mmp | 0.7 |
| Sr-p53 | 0.868 |
| Vol | 469.268 |
| Dense | 1.013 |
| Flex | 0.28 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.598 |
| Synth | 2.675 |
| Fsp3 | 0.48 |
| Mce-18 | 77.892 |
| Natural product-likeness | -1.342 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |