Pregnenolone carbonitrile

Predicted ADME Properties
TypePropertyToolInterpretationProbability/Value
AbsorptionCaco-2 permeabilityadmetSARYes-
pkCSMHigh1.357 cm/s
Human Intestinal AbsorptionadmetSARYes-
pkCSMHigh96.072 %
SwissADMEHigh-
Human Oral BioavailabilityadmetSARYes-
Log Kp (Skin permeation)pkCSMHigh-3.049 cm/h
SwissADME--5.97 cm/s
DistributionP-glycoprotein substrateadmetSARYes-
pkCSMNo-
SwissADMEYes-
vNNYes-
P-glycoprotein inhibitoradmetSARNo-
vNNNo-
P-glycoprotein inhibitor IpkCSMYes-
P-glycoprotein inhibitor IIpkCSMNo-
Blood Brain BarrieradmetSARNo-
pkCSMModerate-0.162 logBB
SwissADMEYes-
vNNNo Prediction-
CNS permeabilitypkCSMYes-1.629 logPS
Fraction unbound in humanpkCSM-0.055
Plasma protein bindingadmetSARHigh0.922
Subcellular localizationadmetSARMitochondria-
Steady state volume of distribution (VDss)pkCSMModerate0.128 L/Kg
MetabolismCYP1A2 inhibitoradmetSARNo
pkCSMNo-
SwissADMENo-
vNNNo-
CYP2C19 inhibitoradmetSARNo-
pkCSMYes-
SwissADMENo-
vNNNo-
CYP2C9 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo-
CYP2C9 substrateadmetSARNo-
CYP2D6 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo-
CYP2D6 substrateadmetSARNo-
pkCSMNo-
CYP3A4 inhibitoradmetSARNo-
pkCSMNo-
SwissADMENo-
vNNNo-
CYP3A4 substrateadmetSARYes-
pkCSMYes-
CYP inhibitory promiscuityadmetSARNo-
Human Liver Microsomal (HLM) stability assayvNNNo Prediction-
OATP2B1 inhibitoradmetSARNo-
OATP1B1 inhibitoradmetSARYes-
OATP1B3 inhibitoradmetSARYes-
MATE1 inhibitoradmetSARNo-
BSEP inhibitoradmetSARYes-
UGT catalysisadmetSARYes-
ExcretionRenal OCT2 inhibitoradmetSARYes-
Renal OCT2 substratepkCSMNo-
Total clearancepkCSM-0.622 ml/min/kg
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Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-3.113 kg/mol
ProTox-NA mg/kg
Acute oral toxicity classadmetSARIII-
ProToxNA-
BiodegradationadmetSARNo-
ToxtreeClass 2 (persistent chemical)-
Carcinogenicity (Three class)admetSARNon-required-
CarcinogensadmetSARNo-
ToxtreeNo-
Cramer's ruleToxtreeHigh (Class III)-
CytotoxicityvNNNoPrediction-
Genotoxic carcinogenityToxtreeNo-
HepatotoxicityadmetSARNo-
pkCSMNo-
vNNNoPrediction-
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)pkCSMLow-0.639 mg/kg/day
vNN-249 mg/day
Non-Genotoxic carcinogenicityToxtreeNo-
Oral rat acute toxicitypkCSM-2.095 mol/kg (LD50)
pkCSM-1.592 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARNo-
Skin sensitisationpkCSMNo-
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Predicted Toxicity properties
PropertyToolInterpretationProbability/Value
Acute oral toxicityadmetSAR-3.113 kg/mol
ProTox-8800 mg/kg
Acute oral toxicity classadmetSARIII-
ProTox6-
BiodegradationadmetSARNo-
ToxtreeClass 2 (persistent chemical)-
Carcinogenicity (Three class)admetSARNon-required-
CarcinogensadmetSARNo-
ToxtreeNo-
Cramer's ruleToxtreeHigh (Class III)-
CytotoxicityvNNNo Prediction-
Genotoxic carcinogenityToxtreeNo-
HepatotoxicityadmetSARNo-
pkCSMNo-
vNNNo Prediction-
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)pkCSMLow-0.639 mg/kg/day
vNN-249 mg/day
Non-Genotoxic carcinogenicityToxtreeNo-
Oral rat acute toxicitypkCSM-2.095 mol/kg (LD50)
pkCSM-1.592 mg/kg_bw/day (LOAEL)
MicronucleusadmetSARNo-
Skin sensitisationpkCSMNo-
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