Hydrazine, monoacetate (Predicted)

Basic Info

FADB-China IDP1127
Molecular NameHydrazine, monoacetate
Basis for prediction Acetic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8421
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8571
Similarity (based on MCS)0.6667
2D StructureNo image
SMILESCC(=O)O.NN
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+0.9316
Human Intestinal AbsorptionHIA+0.9780
Caco-2 PermeabilityCaco2-0.6773
P-glycoprotein SubstrateNon-substrate0.8423
P-glycoprotein InhibitorNon-inhibitor0.9875
Non-inhibitor0.9962
Renal Organic Cation TransporterNon-inhibitor0.9536
Distribution
Subcellular localizationMitochondria0.7260
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8648
CYP450 2D6 SubstrateNon-substrate0.8898
CYP450 3A4 SubstrateNon-substrate0.8207
CYP450 1A2 InhibitorNon-inhibitor0.8715
CYP450 2C9 InhibitorNon-inhibitor0.8588
CYP450 2D6 InhibitorNon-inhibitor0.9538
CYP450 2C19 InhibitorNon-inhibitor0.9455
CYP450 3A4 InhibitorNon-inhibitor0.5076
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9882
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9726
Non-inhibitor0.9827
AMES ToxicityAMES toxic0.5352
CarcinogensCarcinogens 0.8177
Fish ToxicityHigh FHMT0.6212
Tetrahymena Pyriformis ToxicityLow TPT0.9480
Honey Bee ToxicityLow HBT0.5333
BiodegradationReady biodegradable0.5000
Acute Oral ToxicityIII0.3717
Carcinogenicity (Three-class)Non-required0.7047

ADMET -- Regression

Model Value Unit
Aqueous solubility0.6019LogS
Caco-2 Permeability0.6880LogPapp, cm/s
Rat Acute Toxicity2.0961LD50, mol/kg
Fish Toxicity2.4611pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.4405pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals
PubChem LinkURL Link