Theodrenaline (Predicted)

Basic Info

FADB-China IDP1774
Molecular NameTheodrenaline
Basis for prediction Reproterol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7474
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8770
Similarity (based on MCS)0.3750
2D StructureNo image
SMILESCn1c(=O)c2c(ncn2CCNCC(O)c2ccc(O)c(O)c2)n(C)c1=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-0.8832
Human Intestinal AbsorptionHIA+0.9681
Caco-2 PermeabilityCaco2-0.7443
P-glycoprotein SubstrateSubstrate0.8699
P-glycoprotein InhibitorNon-inhibitor0.9260
Non-inhibitor0.9553
Renal Organic Cation TransporterNon-inhibitor0.8030
Distribution
Subcellular localizationMitochondria0.6063
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7447
CYP450 2D6 SubstrateNon-substrate0.8460
CYP450 3A4 SubstrateSubstrate0.6435
CYP450 1A2 InhibitorNon-inhibitor0.8741
CYP450 2C9 InhibitorNon-inhibitor0.9514
CYP450 2D6 InhibitorNon-inhibitor0.9571
CYP450 2C19 InhibitorNon-inhibitor0.9337
CYP450 3A4 InhibitorNon-inhibitor0.9711
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8894
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.6809
Inhibitor0.6183
AMES ToxicityNon AMES toxic0.7446
CarcinogensNon-carcinogens0.8387
Fish ToxicityHigh FHMT0.5084
Tetrahymena Pyriformis ToxicityHigh TPT0.9055
Honey Bee ToxicityLow HBT0.8219
BiodegradationNot ready biodegradable0.9272
Acute Oral ToxicityIII0.6386
Carcinogenicity (Three-class)Non-required0.6366

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.9594LogS
Caco-2 Permeability0.3258LogPapp, cm/s
Rat Acute Toxicity2.0331LD50, mol/kg
Fish Toxicity1.5793pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3151pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link