1,3-Dichloropropene

1,3-Dichloropropene



Predicted Absorption properties
PropertyToolInterpretationProbability/Value
Caco-2 permeabilityadmetSARYes-
pkCSMHigh1.414 cm/s
Human Intestinal AbsorptionadmetSARYes-
pkCSMHigh94.682 %
SwissADMELow-
Human Oral BioavailabilityadmetSARYes-
Log Kp (Skin permeation)pkCSMLow-1.994 cm/h
SwissADME--5.53 cm/s
Predicted Distribution properties
PropertyToolInterpretationProbability/Value
P-glycoprotein substrateadmetSARNo-
pkCSMYes-
SwissADMENo-
vNNNo Prediction-
P-glycoprotein inhibitoradmetSARNo-
vNNNo Prediction-
P-glycoprotein inhibitor IpkCSMNo-
P-glycoprotein inhibitor IIpkCSMNo-
Blood Brain BarrieradmetSARYes-
pkCSMYes0.605 logBB
SwissADMENo-
vNNNo Prediction-
CNS permeabilitypkCSMModerate-2.011 logPS
Fraction unbound in humanpkCSM-0.606
Plasma protein bindingadmetSARModerate0.709
Subcellular localizationadmetSARMitochondria-
Steady state volume of distribution (VDss)pkCSMModerate0.023 L/Kg
Predicted Metabolism properties
PropertyToolInterpretationProbability/Value
CYP1A2 inhibitoradmetSARNo
pkCSMNo-
SwissADMENo-
vNNNo Prediction-
CYP2C19 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo Prediction-
CYP2C9 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo Prediction-
CYP2C9 substrateadmetSARNo-
CYP2D6 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo Prediction-
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 inhibitoradmetSAR0.94-
BSEP inhibitoradmetSARNo-
UGT catalysisadmetSARNo-
Predicted Excretion properties
PropertyToolInterpretationProbability/Value
Renal OCT2 inhibitoradmetSARNo-
Renal OCT2 substratepkCSMNo-
Total clearancepkCSM-0.4 ml/min/kg
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