Phosphoric acid (Predicted)

Basic Info

FADB-China IDP1980
Molecular NamePhosphoric acid
Basis for prediction Calcium phosphate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.1765
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.3846
2D StructureNo image
SMILESO=P(O)(O)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+0.9247
Human Intestinal AbsorptionHIA-0.7893
Caco-2 PermeabilityCaco2-0.8094
P-glycoprotein SubstrateNon-substrate0.8448
P-glycoprotein InhibitorNon-inhibitor0.9749
Non-inhibitor0.9916
Renal Organic Cation TransporterNon-inhibitor0.9532
Distribution
Subcellular localizationMitochondria0.7753
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7927
CYP450 2D6 SubstrateNon-substrate0.8454
CYP450 3A4 SubstrateNon-substrate0.7368
CYP450 1A2 InhibitorNon-inhibitor0.9304
CYP450 2C9 InhibitorNon-inhibitor0.9160
CYP450 2D6 InhibitorNon-inhibitor0.9384
CYP450 2C19 InhibitorNon-inhibitor0.9247
CYP450 3A4 InhibitorNon-inhibitor0.9442
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9768
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9203
Non-inhibitor0.9602
AMES ToxicityNon AMES toxic0.9303
CarcinogensCarcinogens 0.6126
Fish ToxicityLow FHMT0.7692
Tetrahymena Pyriformis ToxicityLow TPT0.7328
Honey Bee ToxicityHigh HBT0.7957
BiodegradationNot ready biodegradable0.7546
Acute Oral ToxicityIII0.8267
Carcinogenicity (Three-class)Non-required0.6036

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.0053LogS
Caco-2 Permeability-0.5668LogPapp, cm/s
Rat Acute Toxicity1.7757LD50, mol/kg
Fish Toxicity1.9498pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6562pIGC50, ug/L

References

TitleData Sources
Source OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals
PubChem LinkURL Link