ALPHA-CAROTENE (Predicted)

Basic Info

FADB-China IDP2329
Molecular NameALPHA-CAROTENE
Basis for prediction -
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7857
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7726
Similarity (based on MCS)0.9524
2D StructureNo image
SMILESCC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CCCC1(C)C
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+0.9647
Human Intestinal AbsorptionHIA+0.9963
Caco-2 PermeabilityCaco2+0.7370
P-glycoprotein SubstrateNon-substrate0.5303
P-glycoprotein InhibitorInhibitor0.5409
Inhibitor0.5718
Renal Organic Cation TransporterNon-inhibitor0.7156
Distribution
Subcellular localizationLysosome0.5844
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8130
CYP450 2D6 SubstrateNon-substrate0.8357
CYP450 3A4 SubstrateSubstrate0.6172
CYP450 1A2 InhibitorNon-inhibitor0.9109
CYP450 2C9 InhibitorNon-inhibitor0.8592
CYP450 2D6 InhibitorNon-inhibitor0.9444
CYP450 2C19 InhibitorNon-inhibitor0.7868
CYP450 3A4 InhibitorNon-inhibitor0.9290
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5000
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9132
Non-inhibitor0.7908
AMES ToxicityNon AMES toxic0.6543
CarcinogensNon-carcinogens0.6907
Fish ToxicityHigh FHMT0.9855
Tetrahymena Pyriformis ToxicityHigh TPT0.9872
Honey Bee ToxicityHigh HBT0.8116
BiodegradationNot ready biodegradable0.8038
Acute Oral ToxicityIII0.8007
Carcinogenicity (Three-class)Non-required0.4813

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.9534LogS
Caco-2 Permeability1.9182LogPapp, cm/s
Rat Acute Toxicity1.5978LD50, mol/kg
Fish Toxicity-0.5966pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0829pIGC50, ug/L

References

TitleData Sources
Source CAC Veterinary Drug
PubChem LinkURL Link