Trans-Diamminedinitro-palladium(II) (Predicted)

Basic Info

FADB-China IDP1497
Molecular NameTrans-Diamminedinitro-palladium(II)
Basis for prediction Nitrite
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.2727
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.3333
2D StructureNo image
SMILESN.N.O=NO.O=NO.[Pd]
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8785
Human Intestinal AbsorptionHIA+0.7409
Caco-2 PermeabilityCaco2-0.6126
P-glycoprotein SubstrateNon-substrate0.8103
P-glycoprotein InhibitorNon-inhibitor0.9511
Non-inhibitor0.9829
Renal Organic Cation TransporterNon-inhibitor0.9473
Distribution
Subcellular localizationMitochondria0.7301
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8711
CYP450 2D6 SubstrateNon-substrate0.8610
CYP450 3A4 SubstrateNon-substrate0.7378
CYP450 1A2 InhibitorNon-inhibitor0.8708
CYP450 2C9 InhibitorNon-inhibitor0.8943
CYP450 2D6 InhibitorNon-inhibitor0.9124
CYP450 2C19 InhibitorNon-inhibitor0.8768
CYP450 3A4 InhibitorNon-inhibitor0.9428
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9567
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8674
Non-inhibitor0.9571
AMES ToxicityAMES toxic0.7406
CarcinogensCarcinogens 0.7134
Fish ToxicityLow FHMT0.8400
Tetrahymena Pyriformis ToxicityLow TPT0.5873
Honey Bee ToxicityHigh HBT0.5082
BiodegradationReady biodegradable0.6929
Acute Oral ToxicityII0.4602
Carcinogenicity (Three-class)Non-required0.6135

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.7468LogS
Caco-2 Permeability0.1928LogPapp, cm/s
Rat Acute Toxicity2.4851LD50, mol/kg
Fish Toxicity1.2168pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0607pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link