Gibberellin A7 (Predicted)

Basic Info

FADB-China IDP2666
Molecular NameGibberellin A7
Basis for prediction Gibberellin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7381
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9726
Similarity (based on MCS)0.9600
2D StructureNo image
SMILESC=C1CC23CC1CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=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+0.7225
Human Intestinal AbsorptionHIA+0.8992
Caco-2 PermeabilityCaco2+0.5589
P-glycoprotein SubstrateSubstrate0.7150
P-glycoprotein InhibitorNon-inhibitor0.8482
Non-inhibitor0.8708
Renal Organic Cation TransporterNon-inhibitor0.7235
Distribution
Subcellular localizationMitochondria0.7549
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7633
CYP450 2D6 SubstrateNon-substrate0.8769
CYP450 3A4 SubstrateSubstrate0.5819
CYP450 1A2 InhibitorNon-inhibitor0.7003
CYP450 2C9 InhibitorNon-inhibitor0.8532
CYP450 2D6 InhibitorNon-inhibitor0.9398
CYP450 2C19 InhibitorNon-inhibitor0.8745
CYP450 3A4 InhibitorNon-inhibitor0.8180
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8486
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8995
Non-inhibitor0.8646
AMES ToxicityNon AMES toxic0.9200
CarcinogensNon-carcinogens0.9523
Fish ToxicityHigh FHMT0.9974
Tetrahymena Pyriformis ToxicityHigh TPT0.5114
Honey Bee ToxicityHigh HBT0.8204
BiodegradationNot ready biodegradable0.9946
Acute Oral ToxicityIV0.4123
Carcinogenicity (Three-class)Non-required0.4329

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.0151LogS
Caco-2 Permeability0.9725LogPapp, cm/s
Rat Acute Toxicity2.2600LD50, mol/kg
Fish Toxicity-0.0453pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5252pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link