Doxycycline

Predicted ADME Properties
TypePropertyToolInterpretationProbability/Value
AbsorptionCaco-2 permeabilityadmetSARNo-
pkCSMLow0.154 cm/s
Human Intestinal AbsorptionadmetSARYes-
pkCSMHigh44.517 %
SwissADMELow-
Human Oral BioavailabilityadmetSARNo-
Log Kp (Skin permeation)pkCSMHigh-2.735 cm/h
SwissADME--8.63 cm/s
DistributionP-glycoprotein substrateadmetSARYes-
pkCSMYes-
SwissADMEYes-
vNNYes-
P-glycoprotein inhibitoradmetSARNo-
vNNNo-
P-glycoprotein inhibitor IpkCSMNo-
P-glycoprotein inhibitor IIpkCSMNo-
Blood Brain BarrieradmetSARNo-
pkCSMModerate-0.802 logBB
SwissADMENo-
vNNNo Prediction-
CNS permeabilitypkCSMNo-3.958 logPS
Fraction unbound in humanpkCSM-0.499
Plasma protein bindingadmetSARHigh0.976
Subcellular localizationadmetSARMitochondria-
Steady state volume of distribution (VDss)pkCSMHigh1.137 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 substrateadmetSARYes-
pkCSMNo-
CYP inhibitory promiscuityadmetSARNo-
Human Liver Microsomal (HLM) stability assayvNNNo Prediction-
OATP2B1 inhibitoradmetSARNo-
OATP1B1 inhibitoradmetSARYes-
OATP1B3 inhibitoradmetSARYes-
MATE1 inhibitoradmetSARNo-
BSEP inhibitoradmetSARNo-
UGT catalysisadmetSARNo-
ExcretionRenal OCT2 inhibitoradmetSARNo-
Renal OCT2 substratepkCSMNo-
Total clearancepkCSM-0.215 ml/min/kg
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Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-2.256 kg/mol
ProTox-2240 mg/kg
Acute oral toxicity classadmetSARIII-
ProTox4-
BiodegradationadmetSARNo-
ToxtreeClass 2 (persistent chemical)-
Carcinogenicity (Three class)admetSARNon-required-
CarcinogensadmetSARNo-
ToxtreeNo-
Cramer's ruleToxtreeLow (Class I)-
CytotoxicityvNNNo-
Genotoxic carcinogenityToxtreeYes-
HepatotoxicityadmetSARYes-
pkCSMNo-
vNNYes-
Human Ether-a-go-go-Related Gene InhibitoradmetSARNo
vNNNo Prediction-
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)pkCSMLow0.294 mg/kg/day
vNN-1258 mg/day
Non-Genotoxic carcinogenicityToxtreeNo-
Oral rat acute toxicitypkCSM-2.23 mol/kg (LD50)
pkCSM-3.073 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARYes-
Skin sensitisationpkCSMNo-
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