Orciprenaline (Predicted)

Basic Info

FADB-China IDP1552
Molecular NameOrciprenaline
Basis for prediction Colterol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4490
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8605
Similarity (based on MCS)0.8235
2D StructureNo image
SMILESCC(C)NCC(O)c1cc(O)cc(O)c1
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-0.9510
Human Intestinal AbsorptionHIA+0.9910
Caco-2 PermeabilityCaco2-0.8957
P-glycoprotein SubstrateSubstrate0.5665
P-glycoprotein InhibitorNon-inhibitor0.9348
Non-inhibitor0.9756
Renal Organic Cation TransporterNon-inhibitor0.8917
Distribution
Subcellular localizationMitochondria0.6451
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7750
CYP450 2D6 SubstrateNon-substrate0.7495
CYP450 3A4 SubstrateNon-substrate0.7040
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9371
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9190
CYP450 3A4 InhibitorNon-inhibitor0.8943
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9496
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9169
Non-inhibitor0.9269
AMES ToxicityNon AMES toxic0.9226
CarcinogensNon-carcinogens0.8864
Fish ToxicityHigh FHMT0.7252
Tetrahymena Pyriformis ToxicityHigh TPT0.8700
Honey Bee ToxicityHigh HBT0.5443
BiodegradationNot ready biodegradable0.8428
Acute Oral ToxicityIII0.8218
Carcinogenicity (Three-class)Non-required0.5861

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.5478LogS
Caco-2 Permeability-0.0574LogPapp, cm/s
Rat Acute Toxicity1.8283LD50, mol/kg
Fish Toxicity1.6602pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.5029pIGC50, ug/L

References

TitleData Sources
Source DrugBank,
PubChem LinkURL Link