Predicted Absorption properties | |||
---|---|---|---|
Property | Tool | Interpretation | Probability/Value |
Caco-2 permeability | admetSAR | Yes | - |
pkCSM | High | 1.4 cm/s | |
Human Intestinal Absorption | admetSAR | Yes | - |
pkCSM | High | 94.696 % | |
SwissADME | Low | - | |
Human Oral Bioavailability | admetSAR | Yes | - |
Log Kp (Skin permeation) | pkCSM | Low | -1.043 cm/h |
SwissADME | - | -4.17 cm/s |
Predicted Distribution properties | |||
---|---|---|---|
Property | Tool | Interpretation | Probability/Value |
P-glycoprotein substrate | admetSAR | No | - |
pkCSM | No | - | |
SwissADME | No | - | |
vNN | No | - | |
P-glycoprotein inhibitor | admetSAR | No | - |
vNN | No Prediction | - | |
P-glycoprotein inhibitor I | pkCSM | No | - |
P-glycoprotein inhibitor II | pkCSM | No | - |
Blood Brain Barrier | admetSAR | Yes | - |
pkCSM | Yes | 0.781 logBB | |
SwissADME | Yes | - | |
vNN | No Prediction | - | |
CNS permeability | pkCSM | Yes | -1.902 logPS |
Fraction unbound in human | pkCSM | - | 0.39 |
Plasma protein binding | admetSAR | 100% | 0.433 |
Subcellular localization | admetSAR | Nucleus | - |
Steady state volume of distribution (VDss) | pkCSM | Moderate | 0.363 L/Kg |
Predicted Metabolism properties | |||
---|---|---|---|
Property | Tool | Interpretation | Probability/Value |
CYP1A2 inhibitor | admetSAR | No | |
pkCSM | No | - | |
SwissADME | No | - | |
vNN | No Prediction | - | |
CYP2C19 inhibitor | admetSAR | No | - |
pkCSM | No | - | |
SwissADME | No | - | |
vNN | No Prediction | - | |
CYP2C9 inhibitor | admetSAR | No | - |
pkCSM | No | - | |
SwissADME | No | - | |
vNN | No Prediction | - | |
CYP2C9 substrate | admetSAR | No | - |
CYP2D6 inhibitor | admetSAR | No | - |
pkCSM | No | - | |
SwissADME | No | - | |
vNN | No Prediction | - | |
CYP2D6 substrate | admetSAR | No | - |
pkCSM | No | - | |
CYP3A4 inhibitor | admetSAR | No | - |
pkCSM | No | - | |
SwissADME | No | - | |
vNN | No | - | |
CYP3A4 substrate | admetSAR | No | - |
pkCSM | No | - | |
CYP inhibitory promiscuity | admetSAR | No | - |
Human Liver Microsomal (HLM) stability assay | vNN | No Prediction | - |
OATP2B1 inhibitor | admetSAR | No | - |
OATP1B1 inhibitor | admetSAR | Yes | - |
OATP1B3 inhibitor | admetSAR | Yes | - |
MATE1 inhibitor | admetSAR | 0.96 | - |
BSEP inhibitor | admetSAR | No | - |
UGT catalysis | admetSAR | No | - |
Predicted Excretion properties | |||
---|---|---|---|
Property | Tool | Interpretation | Probability/Value |
Renal OCT2 inhibitor | admetSAR | No | - |
Renal OCT2 substrate | pkCSM | No | - |
Total clearance | pkCSM | - | 0.438 ml/min/kg |
Predicted Toxicity properties | ||||
---|---|---|---|---|
Property | Tool | Interpretation | Probability/Value | |
Acute oral toxicity | admetSAR | - | 1.66 kg/mol | |
Acute oral toxicity class | admetSAR | III | - | |
Biodegradation | admetSAR | Yes | - | |
Toxtree | Class 3 (unknown biodegradability) | - | ||
Carcinogenicity (Three class) | admetSAR | Non-required | - | |
Carcinogens | admetSAR | Yes | - | |
Toxtree | No | - | ||
Cramer's rule | Toxtree | Low (Class I) | - | |
Cytotoxicity | vNN | No Prediction | - | |
Genotoxic carcinogenity | Toxtree | No | - | |
Hepatotoxicity | admetSAR | No | - | |
pkCSM | No | - | ||
vNN | No Prediction | - | ||
Human Ether-a-go-go-Related Gene Inhibitor | admetSAR | No | ||
vNN | No Prediction | - | ||
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 | No | - | |
Maximum Recommended Tolerated Dose (MRTD) | pkCSM | High | 0.617 mg/kg/day | |
vNN | - | 313 mg/day | ||
Non-Genotoxic carcinogenicity | Toxtree | No | - | |
Oral rat acute toxicity | pkCSM | - | 1.643 mol/kg (LD50) | |
pkCSM | - | 2.406 mg/kg_bw/day (LOAEL) | ||
Micronucleus | admetSAR | No | - | |
Skin sensitisation | pkCSM | No | - |
FCCP is a repository of fragrance chemicals used in children’s products compiled and curated from published scientific literature. We are not responsible for any errors or omission of any chemicals or published scientific studies that reported fragrance chemicals used in children’s products. The users are advised to exercise their own judgement while using our resource. Importantly our goal is to build this resource on fragrance chemicals used in children’s products to enable future research towards better understanding of the hazardous potential of these chemicals and to frame better policy decisions. Hence, the views expressed in this work are solely based on our scientific understanding of the topic, and they do not necessarily reflect the views or policies of our employers or funders.