Rosmarinic acid

Predicted ADME Properties
TypePropertyToolInterpretationProbability/Value
AbsorptionCaco-2 permeabilityadmetSARNo-
pkCSMLow-0.937 cm/s
Human Intestinal AbsorptionadmetSARYes-
pkCSMHigh32.516 %
SwissADMELow-
Human Oral BioavailabilityadmetSARNo-
Log Kp (Skin permeation)pkCSMHigh-2.735 cm/h
SwissADME--6.82 cm/s
DistributionP-glycoprotein substrateadmetSARNo-
pkCSMYes-
SwissADMENo-
vNNNo Prediction-
P-glycoprotein inhibitoradmetSARNo-
vNNNo-
P-glycoprotein inhibitor IpkCSMNo-
P-glycoprotein inhibitor IIpkCSMNo-
Blood Brain BarrieradmetSARNo-
pkCSMNo-1.378 logBB
SwissADMENo-
vNNNo-
CNS permeabilitypkCSMNo-3.347 logPS
Fraction unbound in humanpkCSM-0.348
Plasma protein bindingadmetSARHigh1.001
Subcellular localizationadmetSARMitochondria-
Steady state volume of distribution (VDss)pkCSMModerate0.393 L/Kg
MetabolismCYP1A2 inhibitoradmetSARNo
pkCSMNo-
SwissADMENo-
vNNNo-
CYP2C19 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo-
CYP2C9 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo-
CYP2C9 substrateadmetSARNo-
CYP2D6 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo-
CYP2D6 substrateadmetSARNo-
pkCSMNo-
CYP3A4 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo-
CYP3A4 substrateadmetSARNo-
pkCSMNo-
CYP inhibitory promiscuityadmetSARNo-
Human Liver Microsomal (HLM) stability assayvNNNo Prediction-
OATP2B1 inhibitoradmetSARNo-
OATP1B1 inhibitoradmetSARYes-
OATP1B3 inhibitoradmetSARYes-
MATE1 inhibitoradmetSARYes-
BSEP inhibitoradmetSARYes-
UGT catalysisadmetSARYes-
ExcretionRenal OCT2 inhibitoradmetSARNo-
Renal OCT2 substratepkCSMNo-
Total clearancepkCSM-0.25 ml/min/kg
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Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-1.801 kg/mol
ProTox-5000 mg/kg
Acute oral toxicity classadmetSARIII-
ProTox5-
BiodegradationadmetSARNo-
ToxtreeClass 2 (persistent chemical)-
Carcinogenicity (Three class)admetSARNon-required-
CarcinogensadmetSARNo-
ToxtreeNo-
Cramer's ruleToxtreeLow (Class I)-
CytotoxicityvNNNoPrediction-
Genotoxic carcinogenityToxtreeNo-
HepatotoxicityadmetSARYes-
pkCSMNo-
vNNNo-
Human Ether-a-go-go-Related Gene InhibitoradmetSARNo
vNNNo-
Human Ether-a-go-go-Related Gene Inhibitor IpkCSMNo-
Human Ether-a-go-go-Related Gene Inhibitor IIpkCSMNo-
Mitochondrial Membrane Potential (MMP)vNNNo-
Maximum Recommended Tolerated Dose (MRTD)pkCSMLow0.152 mg/kg/day
vNN-2957 mg/day
Non-Genotoxic carcinogenicityToxtreeNo-
Oral rat acute toxicitypkCSM-2.811 mol/kg (LD50)
pkCSM-2.907 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARYes-
Skin sensitisationpkCSMNo-
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Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-1.801 kg/mol
ProTox-5000 mg/kg
Acute oral toxicity classadmetSARIII-
ProTox5-
BiodegradationadmetSARNo-
ToxtreeClass 2 (persistent chemical)-
Carcinogenicity (Three class)admetSARNon-required-
CarcinogensadmetSARNo-
ToxtreeNo-
Cramer's ruleToxtreeLow (Class I)-
CytotoxicityvNNNo Prediction-
Genotoxic carcinogenityToxtreeNo-
HepatotoxicityadmetSARYes-
pkCSMNo-
vNNNo-
Human Ether-a-go-go-Related Gene InhibitoradmetSARNo
vNNNo-
Human Ether-a-go-go-Related Gene Inhibitor IpkCSMNo-
Human Ether-a-go-go-Related Gene Inhibitor IIpkCSMNo-
Mitochondrial Membrane Potential (MMP)vNNNo-
Maximum Recommended Tolerated Dose (MRTD)pkCSMLow0.152 mg/kg/day
vNN-2957 mg/day
Non-Genotoxic carcinogenicityToxtreeNo-
Oral rat acute toxicitypkCSM-2.811 mol/kg (LD50)
pkCSM-2.907 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARYes-
Skin sensitisationpkCSMNo-
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