Butyl benzyl phthalate

Predicted ADME Properties
TypePropertyToolInterpretationProbability/Value
AbsorptionCaco-2 permeabilityadmetSARYes-
pkCSMHigh1.659 cm/s
Human Intestinal AbsorptionadmetSARYes-
pkCSMHigh95.281 %
SwissADMEHigh-
Human Oral BioavailabilityadmetSARYes-
Log Kp (Skin permeation)pkCSMHigh-2.673 cm/h
SwissADME--4.85 cm/s
DistributionP-glycoprotein substrateadmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo Prediction-
P-glycoprotein inhibitoradmetSARYes-
vNNNo Prediction-
P-glycoprotein inhibitor IpkCSMYes-
P-glycoprotein inhibitor IIpkCSMNo-
Blood Brain BarrieradmetSARYes-
pkCSMModerate0.093 logBB
SwissADMEYes-
vNNNo Prediction-
CNS permeabilitypkCSMModerate-2.249 logPS
Fraction unbound in humanpkCSM-0
Plasma protein bindingadmetSARHigh1.058
Subcellular localizationadmetSARMitochondria-
Steady state volume of distribution (VDss)pkCSMLow-0.22 L/Kg
MetabolismCYP1A2 inhibitoradmetSARYes
pkCSMYes-
SwissADMEYes-
vNNYes-
CYP2C19 inhibitoradmetSARYes-
pkCSMYes-
SwissADMEYes-
vNNYes-
CYP2C9 inhibitoradmetSARYes-
pkCSMYes-
SwissADMENo-
vNNNo-
CYP2C9 substrateadmetSARNo-
CYP2D6 inhibitoradmetSARNo-
pkCSMNo-
SwissADMEYes-
vNNNo-
CYP2D6 substrateadmetSARNo-
pkCSMNo-
CYP3A4 inhibitoradmetSARNo-
pkCSMNo-
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 catalysisadmetSARNo-
ExcretionRenal OCT2 inhibitoradmetSARNo-
Renal OCT2 substratepkCSMNo-
Total clearancepkCSM-0.836 ml/min/kg
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Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-1.59 kg/mol
ProTox-2330 mg/kg
Acute oral toxicity classadmetSARIII-
ProTox5-
BiodegradationadmetSARYes-
ToxtreeClass 2 (persistent chemical)-
Carcinogenicity (Three class)admetSARWarning-
CarcinogensadmetSARNo-
ToxtreeNo-
Cramer's ruleToxtreeLow (Class I)-
CytotoxicityvNNNoPrediction-
Genotoxic carcinogenityToxtreeNo-
HepatotoxicityadmetSARYes-
pkCSMNo-
vNNNoPrediction-
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)vNNNo-
Maximum Recommended Tolerated Dose (MRTD)pkCSMHigh1.343 mg/kg/day
vNN-564 mg/day
Non-Genotoxic carcinogenicityToxtreeYes-
Oral rat acute toxicitypkCSM-1.934 mol/kg (LD50)
pkCSM-2.201 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARNo-
Skin sensitisationpkCSMNo-
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Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-1.59 kg/mol
ProTox-2330 mg/kg
Acute oral toxicity classadmetSARIII-
ProTox5-
BiodegradationadmetSARYes-
ToxtreeClass 2 (persistent chemical)-
Carcinogenicity (Three class)admetSARWarning-
CarcinogensadmetSARNo-
ToxtreeNo-
Cramer's ruleToxtreeLow (Class I)-
CytotoxicityvNNNo Prediction-
Genotoxic carcinogenityToxtreeNo-
HepatotoxicityadmetSARYes-
pkCSMNo-
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)vNNNo-
Maximum Recommended Tolerated Dose (MRTD)pkCSMHigh1.343 mg/kg/day
vNN-564 mg/day
Non-Genotoxic carcinogenicityToxtreeYes-
Oral rat acute toxicitypkCSM-1.934 mol/kg (LD50)
pkCSM-2.201 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARNo-
Skin sensitisationpkCSMNo-
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