| General Information | |
|---|---|
| ZINC ID | ZINC000028900273 |
| Molecular Weight (Da) | 466 |
| SMILES | CC[C@H](COCc1ccccc1)NC(=O)c1cnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1 |
| Molecular Formula | C30N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 139.059 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 35 |
| LogP | 6.385 |
| Activity (Ki) in nM | 204.174 |
| Polar Surface Area (PSA) | 64.11 |
| 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 | 1.07473909 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.23 |
| Ilogp | 4.48 |
| Xlogp3 | 5.75 |
| Wlogp | 6 |
| Mlogp | 3.13 |
| Silicos-it log p | 7.03 |
| Consensus log p | 5.28 |
| Esol log s | -6.2 |
| Esol solubility (mg/ml) | 0.000296 |
| Esol solubility (mol/l) | 0.00000063 |
| Esol class | Poorly sol |
| Ali log s | -6.86 |
| Ali solubility (mg/ml) | 0.0000636 |
| Ali solubility (mol/l) | 0.00000013 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.23 |
| Silicos-it solubility (mg/ml) | 2.75E-09 |
| Silicos-it solubility (mol/l) | 5.92E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.06 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Synthetic accessibility | 4.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.514 |
| Logd | 4.89 |
| Logp | 6.284 |
| F (20%) | 0.193 |
| F (30%) | 0.04 |
| Mdck | - |
| Ppb | 98.97% |
| Vdss | 1.386 |
| Fu | 0.93% |
| Cyp1a2-inh | 0.237 |
| Cyp1a2-sub | 0.159 |
| Cyp2c19-inh | 0.756 |
| Cyp2c19-sub | 0.062 |
| Cl | 5.98 |
| T12 | 0.044 |
| H-ht | 0.909 |
| Dili | 0.987 |
| Roa | 0.235 |
| Fdamdd | 0.775 |
| Skinsen | 0.045 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.106 |
| Bcf | 2.499 |
| Igc50 | 4.994 |
| Lc50 | 5.855 |
| Lc50dm | 5.742 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.049 |
| Nr-ahr | 0.068 |
| Nr-aromatase | 0.873 |
| Nr-er | 0.358 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.793 |
| Sr-are | 0.568 |
| Sr-atad5 | 0.538 |
| Sr-hse | 0.598 |
| Sr-mmp | 0.73 |
| Sr-p53 | 0.865 |
| Vol | 509.507 |
| Dense | 0.913 |
| Flex | 0.4 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.322 |
| Synth | 2.752 |
| Fsp3 | 0.233 |
| Mce-18 | 44 |
| Natural product-likeness | -0.749 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |