Borohydride (Predicted)

Basic Info

FADB-China IDP0374
Molecular NameBorohydride
Basis for prediction Sulphur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.0000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)None
2D StructureNo image
SMILES[B-]
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+0.9708
Human Intestinal AbsorptionHIA+0.8382
Caco-2 PermeabilityCaco2+0.7056
P-glycoprotein SubstrateNon-substrate0.8831
P-glycoprotein InhibitorNon-inhibitor0.9869
Non-inhibitor0.9855
Renal Organic Cation TransporterNon-inhibitor0.9176
Distribution
Subcellular localizationLysosome0.5587
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8305
CYP450 2D6 SubstrateNon-substrate0.8225
CYP450 3A4 SubstrateNon-substrate0.8082
CYP450 1A2 InhibitorNon-inhibitor0.8827
CYP450 2C9 InhibitorNon-inhibitor0.9240
CYP450 2D6 InhibitorNon-inhibitor0.9566
CYP450 2C19 InhibitorNon-inhibitor0.9488
CYP450 3A4 InhibitorNon-inhibitor0.9815
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9015
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9462
Non-inhibitor0.9716
AMES ToxicityNon AMES toxic0.9663
CarcinogensCarcinogens 0.6381
Fish ToxicityLow FHMT0.6019
Tetrahymena Pyriformis ToxicityLow TPT0.7833
Honey Bee ToxicityHigh HBT0.8000
BiodegradationReady biodegradable0.9031
Acute Oral ToxicityIII0.5847
Carcinogenicity (Three-class)Non-required0.4834

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.1675LogS
Caco-2 Permeability1.5479LogPapp, cm/s
Rat Acute Toxicity2.0881LD50, mol/kg
Fish Toxicity1.5458pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.7987pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link