Halodrol (Predicted)

Basic Info

FADB-China IDP2724
Molecular NameHalodrol
Basis for prediction Methandienone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6962
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6885
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCC12C=CC(O)C(Cl)=C1CCC1C2CCC2(C)C1CCC2(C)O
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+0.9675
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8030
P-glycoprotein SubstrateSubstrate0.6695
P-glycoprotein InhibitorNon-inhibitor0.7720
Non-inhibitor0.8406
Renal Organic Cation TransporterNon-inhibitor0.7816
Distribution
Subcellular localizationMitochondria0.5715
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8368
CYP450 2D6 SubstrateNon-substrate0.8603
CYP450 3A4 SubstrateSubstrate0.7872
CYP450 1A2 InhibitorNon-inhibitor0.8096
CYP450 2C9 InhibitorNon-inhibitor0.8071
CYP450 2D6 InhibitorNon-inhibitor0.8942
CYP450 2C19 InhibitorNon-inhibitor0.8071
CYP450 3A4 InhibitorNon-inhibitor0.8112
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6606
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7920
Non-inhibitor0.6160
AMES ToxicityNon AMES toxic0.8807
CarcinogensNon-carcinogens0.8932
Fish ToxicityHigh FHMT0.9888
Tetrahymena Pyriformis ToxicityHigh TPT0.9911
Honey Bee ToxicityHigh HBT0.8190
BiodegradationNot ready biodegradable0.9965
Acute Oral ToxicityIII0.6075
Carcinogenicity (Three-class)Non-required0.5153

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.9946LogS
Caco-2 Permeability1.6475LogPapp, cm/s
Rat Acute Toxicity2.4023LD50, mol/kg
Fish Toxicity0.4198pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8924pIGC50, ug/L

References

TitleData Sources
Source ToxinDB
PubChem LinkURL Link