Gelatin (Predicted)

Basic Info

FADB-China IDP1560
Molecular NameGelatin
Basis for prediction Colterol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7660
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9134
Similarity (based on MCS)0.7647
2D StructureNo image
SMILESCNCC(O)c1ccc(O)c(O)c1.Cl
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-0.9309
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.8319
P-glycoprotein SubstrateSubstrate0.5440
P-glycoprotein InhibitorNon-inhibitor0.9311
Non-inhibitor0.8529
Renal Organic Cation TransporterNon-inhibitor0.8927
Distribution
Subcellular localizationMitochondria0.6898
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7447
CYP450 2D6 SubstrateNon-substrate0.8921
CYP450 3A4 SubstrateNon-substrate0.6409
CYP450 1A2 InhibitorNon-inhibitor0.7060
CYP450 2C9 InhibitorNon-inhibitor0.9305
CYP450 2D6 InhibitorNon-inhibitor0.9255
CYP450 2C19 InhibitorNon-inhibitor0.8565
CYP450 3A4 InhibitorNon-inhibitor0.7788
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9174
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7396
Non-inhibitor0.7962
AMES ToxicityNon AMES toxic0.8487
CarcinogensNon-carcinogens0.8836
Fish ToxicityLow FHMT0.5172
Tetrahymena Pyriformis ToxicityHigh TPT0.7578
Honey Bee ToxicityLow HBT0.6310
BiodegradationNot ready biodegradable0.6453
Acute Oral ToxicityII0.4734
Carcinogenicity (Three-class)Non-required0.7160

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.4396LogS
Caco-2 Permeability0.3814LogPapp, cm/s
Rat Acute Toxicity2.4980LD50, mol/kg
Fish Toxicity1.2692pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6692pIGC50, ug/L

References

TitleData Sources
Source National Health Commission of the People's Republic of China
PubChem LinkURL Link