3-[(3-(2-Carboxyethyl)-4-methylpyrrol-2-YL)methylene]-2-indolinone

Predicted ADME Properties
TypePropertyToolInterpretationProbability/Value
AbsorptionCaco-2 permeabilityadmetSARYes-
pkCSMHigh0.918 cm/s
Human Intestinal AbsorptionadmetSARYes-
pkCSMHigh94.531 %
SwissADMEHigh-
Human Oral BioavailabilityadmetSARYes-
Log Kp (Skin permeation)pkCSMHigh-2.735 cm/h
SwissADME--6.8 cm/s
DistributionP-glycoprotein substrateadmetSARNo-
pkCSMYes-
SwissADMEYes-
vNNNo Prediction-
P-glycoprotein inhibitoradmetSARNo-
vNNNo Prediction-
P-glycoprotein inhibitor IpkCSMNo-
P-glycoprotein inhibitor IIpkCSMNo-
Blood Brain BarrieradmetSARYes-
pkCSMModerate-0.64 logBB
SwissADMENo-
vNNNo Prediction-
CNS permeabilitypkCSMModerate-2.269 logPS
Fraction unbound in humanpkCSM-0.182
Plasma protein bindingadmetSARHigh0.988
Subcellular localizationadmetSARMitochondria-
Steady state volume of distribution (VDss)pkCSMLow-0.951 L/Kg
MetabolismCYP1A2 inhibitoradmetSARYes
pkCSMNo-
SwissADMEYes-
vNNYes-
CYP2C19 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNYes-
CYP2C9 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo Prediction-
CYP2C9 substrateadmetSARNo-
CYP2D6 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo Prediction-
CYP2D6 substrateadmetSARNo-
pkCSMNo-
CYP3A4 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo Prediction-
CYP3A4 substrateadmetSARYes-
pkCSMNo-
CYP inhibitory promiscuityadmetSARNo-
Human Liver Microsomal (HLM) stability assayvNNNo Prediction-
OATP2B1 inhibitoradmetSARNo-
OATP1B1 inhibitoradmetSARYes-
OATP1B3 inhibitoradmetSARYes-
MATE1 inhibitoradmetSARNo-
BSEP inhibitoradmetSARYes-
UGT catalysisadmetSARNo-
ExcretionRenal OCT2 inhibitoradmetSARNo-
Renal OCT2 substratepkCSMNo-
Total clearancepkCSM-0.414 ml/min/kg
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Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-2.08 kg/mol
ProTox-1000 mg/kg
Acute oral toxicity classadmetSARIII-
ProTox4-
BiodegradationadmetSARNo-
ToxtreeClass 2 (persistent chemical)-
Carcinogenicity (Three class)admetSARNon-required-
CarcinogensadmetSARNo-
ToxtreeNo-
Cramer's ruleToxtreeHigh (Class III)-
CytotoxicityvNNNo Prediction-
Genotoxic carcinogenityToxtreeNo-
HepatotoxicityadmetSARYes-
pkCSMYes-
vNNNo Prediction-
Human Ether-a-go-go-Related Gene InhibitoradmetSARYes
vNNNo-
Human Ether-a-go-go-Related Gene Inhibitor IpkCSMNo-
Human Ether-a-go-go-Related Gene Inhibitor IIpkCSMNo-
Mitochondrial Membrane Potential (MMP)vNNYes-
Maximum Recommended Tolerated Dose (MRTD)pkCSMLow0.293 mg/kg/day
vNN-No Prediction mg/day
Non-Genotoxic carcinogenicityToxtreeNo-
Oral rat acute toxicitypkCSM-2.568 mol/kg (LD50)
pkCSM-1.596 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARYes-
Skin sensitisationpkCSMNo-
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