Nootkatone (Predicted)

Basic Info

FADB-China IDP2734
Molecular NameNootkatone
Basis for prediction Androstenedione
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3721
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8587
Similarity (based on MCS)0.4800
2D StructureNo image
SMILESC=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1
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+0.9729
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8241
P-glycoprotein SubstrateSubstrate0.6099
P-glycoprotein InhibitorInhibitor0.8228
Inhibitor0.5313
Renal Organic Cation TransporterNon-inhibitor0.6770
Distribution
Subcellular localizationMitochondria0.4737
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8584
CYP450 2D6 SubstrateNon-substrate0.8460
CYP450 3A4 SubstrateSubstrate0.7278
CYP450 1A2 InhibitorNon-inhibitor0.7782
CYP450 2C9 InhibitorNon-inhibitor0.8379
CYP450 2D6 InhibitorNon-inhibitor0.9508
CYP450 2C19 InhibitorNon-inhibitor0.6023
CYP450 3A4 InhibitorNon-inhibitor0.7789
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8417
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7353
Non-inhibitor0.7458
AMES ToxicityNon AMES toxic0.9438
CarcinogensNon-carcinogens0.8946
Fish ToxicityHigh FHMT0.9930
Tetrahymena Pyriformis ToxicityHigh TPT0.8506
Honey Bee ToxicityHigh HBT0.8529
BiodegradationNot ready biodegradable0.9805
Acute Oral ToxicityIII0.8367
Carcinogenicity (Three-class)Non-required0.4722

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0106LogS
Caco-2 Permeability1.9692LogPapp, cm/s
Rat Acute Toxicity1.8830LD50, mol/kg
Fish Toxicity-0.0638pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9280pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link