3-(4'-Methylbenzylidene)camphor
| Predicted ADME Properties | |||||
|---|---|---|---|---|---|
| Type | Property | Tool | Interpretation | Probability/Value | |
| Absorption | Caco-2 permeability | admetSAR | High | 98.11 % | |
| pkCSM | High | 1.161 cm/s | |||
| Human Intestinal Absorption | admetSAR | High | 98.58 % | ||
| pkCSM | High | 95.068 % | |||
| SwissADME | High | - | |||
| Human Oral Bioavailability | admetSAR | Low Bioavailability | 0.3685513138771057 % | ||
| Log Kp (Skin permeation) | pkCSM | Low | -2.066 cm/h | ||
| SwissADME | - | -4.65 cm/s | |||
| Distribution | P-glycoprotein substrate | admetSAR | Low | 12.57 % | |
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| P-glycoprotein inhibitor | admetSAR | Low | 28.44 % | ||
| vNN | No | - | |||
| P-glycoprotein inhibitor I | pkCSM | No | - | ||
| P-glycoprotein inhibitor II | pkCSM | No | - | ||
| Blood Brain Barrier | admetSAR | High | 97.29 % | ||
| pkCSM | Yes | 0.505 logBB | |||
| SwissADME | Yes | - | |||
| vNN | Yes | - | |||
| CNS permeability | pkCSM | Yes | -1.595 logPS | ||
| Fraction unbound in human | pkCSM | - | 0 | ||
| Plasma protein binding | admetSAR | 93.97 % | High | ||
| Steady state volume of distribution (VDss) | pkCSM | High | 0.79 L/kg | ||
| Metabolism | CYP1A2 inhibitor | admetSAR | High | 55.98 % | |
| pkCSM | Yes | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP2C19 inhibitor | admetSAR | High | 86.61 % | ||
| pkCSM | Yes | - | |||
| SwissADME | Yes | - | |||
| vNN | No | - | |||
| CYP2C9 inhibitor | admetSAR | Low | 42.99 % | ||
| pkCSM | No | - | |||
| SwissADME | Yes | - | |||
| vNN | No | - | |||
| CYP2C9 substrate | admetSAR | Low | 9.01 % | ||
| CYP2D6 inhibitor | admetSAR | Low | 15.94 % | ||
| pkCSM | No | - | |||
| SwissADME | Yes | - | |||
| vNN | No | - | |||
| CYP2D6 substrate | admetSAR | Low | 5.06 % | ||
| pkCSM | No | - | |||
| CYP3A4 inhibitor | admetSAR | Low | 7.97 % | ||
| pkCSM | No | - | |||
| SwissADME | No | - | |||
| vNN | No | - | |||
| CYP3A4 substrate | admetSAR | Low | 16.94 % | ||
| pkCSM | Yes | - | |||
| Human Liver Microsomal (HLM) stability assay | vNN | Yes | - | ||
| OATP2B1 inhibitor | admetSAR | Low | 11.43 % | ||
| OATP1B1 inhibitor | admetSAR | High | 95.02 % | ||
| OATP1B3 inhibitor | admetSAR | High | 96.41 % | ||
| MATE1 inhibitor | admetSAR | Low | 4.65 % | ||
| BSEP inhibitor | admetSAR | ||||
| UGT catalysis | admetSAR | Low | 19.14 % | ||
| Excretion | Renal OCT2 inhibitor | admetSAR | Low | 28.01 % | |
| Renal OCT2 substrate | pkCSM | No | - | ||
| Total clearance | pkCSM | - | Not predicted - | ||
| Predicted Toxicity properties | ||||
|---|---|---|---|---|
| Property | Tool | Interpretation | Probability/Value | |
| Acute oral toxicity | admetSAR | - | -3.60576581954956 log(mg/kg) | |
| ProTox | - | Not predicted - | ||
| Acute oral toxicity class | admetSAR | Low | 14.09 % | |
| ProTox | Not predicted | - | ||
| Biodegradation | admetSAR | Low | 13.84 % | |
| Toxtree | Not predicted | - | ||
| Carcinogens | admetSAR | Low | 0.426594197750092 | |
| Toxtree | Not predicted | - | ||
| Cramer's rule | Toxtree | Not predicted | - | |
| Cytotoxicity | vNN | No | - | |
| Genotoxic carcinogenity | Toxtree | Not predicted | - | |
| Hepatotoxicity | admetSAR | High | 0.648056149482727 | |
| pkCSM | No | - | ||
| vNN | Yes | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor | admetSAR | Low | 22.44 % | |
| vNN | No | - | ||
| Human Ether-a-go-go-Related Gene Inhibitor I | pkCSM | No | - | |
| Human Ether-a-go-go-Related Gene Inhibitor II | pkCSM | No | - | |
| Mitochondrial Membrane Potential (MMP) | vNN | Yes | - | |
| Maximum Recommended Tolerated Dose (MRTD) | pkCSM | Low | 0.111 log(mg/kg/day) | |
| vNN | - | 91 mg/day | ||
| Non-Genotoxic carcinogenicity | Toxtree | Not predicted | - | |
| Oral rat acute toxicity | pkCSM | - | 2.175 log(mg/kg_bw/day) (LD50) | |
| pkCSM | - | 1.016 log(mg/kg_bw/day) (LOAEL) | ||
| Micronucleus | admetSAR | Low | 3.75 % | |
| Skin sensitisation | pkCSM | No | - | |
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