Malachite Green carbinol base

Predicted ADME Properties
TypePropertyToolInterpretationProbability/Value
AbsorptionCaco-2 permeabilityadmetSARYes-
pkCSMHigh0.962 cm/s
Human Intestinal AbsorptionadmetSARYes-
pkCSMHigh98.761 %
SwissADMEHigh-
Human Oral BioavailabilityadmetSARYes-
Log Kp (Skin permeation)pkCSMHigh-2.726 cm/h
SwissADME--5.25 cm/s
DistributionP-glycoprotein substrateadmetSARNo-
pkCSMYes-
SwissADMEYes-
vNNNo Prediction-
P-glycoprotein inhibitoradmetSARNo-
vNNNo Prediction-
P-glycoprotein inhibitor IpkCSMYes-
P-glycoprotein inhibitor IIpkCSMYes-
Blood Brain BarrieradmetSARYes-
pkCSMYes0.99 logBB
SwissADMEYes-
vNNNo Prediction-
CNS permeabilitypkCSMYes-1.467 logPS
Fraction unbound in humanpkCSM-0.142
Plasma protein bindingadmetSARHigh1.031
Subcellular localizationadmetSARMitochondria-
Steady state volume of distribution (VDss)pkCSMModerate0.06 L/Kg
MetabolismCYP1A2 inhibitoradmetSARNo
pkCSMYes-
SwissADMEYes-
vNNNo Prediction-
CYP2C19 inhibitoradmetSARNo-
pkCSMYes-
SwissADMEYes-
vNNNo Prediction-
CYP2C9 inhibitoradmetSARNo-
pkCSMYes-
SwissADMENo-
vNNNo Prediction-
CYP2C9 substrateadmetSARNo-
CYP2D6 inhibitoradmetSARNo-
pkCSMNo-
SwissADMEYes-
vNNNo Prediction-
CYP2D6 substrateadmetSARYes-
pkCSMNo-
CYP3A4 inhibitoradmetSARNo-
pkCSMYes-
SwissADMENo-
vNNNo-
CYP3A4 substrateadmetSARNo-
pkCSMYes-
CYP inhibitory promiscuityadmetSARYes-
Human Liver Microsomal (HLM) stability assayvNNNo Prediction-
OATP2B1 inhibitoradmetSARNo-
OATP1B1 inhibitoradmetSARYes-
OATP1B3 inhibitoradmetSARYes-
MATE1 inhibitoradmetSARNo-
BSEP inhibitoradmetSARYes-
UGT catalysisadmetSARYes-
ExcretionRenal OCT2 inhibitoradmetSARNo-
Renal OCT2 substratepkCSMNo-
Total clearancepkCSM-0.499 ml/min/kg
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Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-2.961 kg/mol
ProTox-470 mg/kg
Acute oral toxicity classadmetSARIII-
ProTox4-
BiodegradationadmetSARNo-
ToxtreeClass 2 (persistent chemical)-
Carcinogenicity (Three class)admetSARDanger-
CarcinogensadmetSARNo-
ToxtreeNo-
Cramer's ruleToxtreeHigh (Class III)-
CytotoxicityvNNNoPrediction-
Genotoxic carcinogenityToxtreeYes-
HepatotoxicityadmetSARYes-
pkCSMNo-
vNNYes-
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 IIpkCSMYes-
Mitochondrial Membrane Potential (MMP)vNNNo-
Maximum Recommended Tolerated Dose (MRTD)pkCSMHigh0.527 mg/kg/day
vNN-791 mg/day
Non-Genotoxic carcinogenicityToxtreeNo-
Oral rat acute toxicitypkCSM-2.005 mol/kg (LD50)
pkCSM--0.004 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARYes-
Skin sensitisationpkCSMNo-
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Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-2.961 kg/mol
ProTox-470 mg/kg
Acute oral toxicity classadmetSARIII-
ProTox4-
BiodegradationadmetSARNo-
ToxtreeClass 2 (persistent chemical)-
Carcinogenicity (Three class)admetSARDanger-
CarcinogensadmetSARNo-
ToxtreeNo-
Cramer's ruleToxtreeHigh (Class III)-
CytotoxicityvNNNo Prediction-
Genotoxic carcinogenityToxtreeYes-
HepatotoxicityadmetSARYes-
pkCSMNo-
vNNYes-
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 IIpkCSMYes-
Mitochondrial Membrane Potential (MMP)vNNNo-
Maximum Recommended Tolerated Dose (MRTD)pkCSMHigh0.527 mg/kg/day
vNN-791 mg/day
Non-Genotoxic carcinogenicityToxtreeNo-
Oral rat acute toxicitypkCSM-2.005 mol/kg (LD50)
pkCSM--0.004 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARYes-
Skin sensitisationpkCSMNo-
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