Orciprenaline sulfate (Predicted)

Basic Info

FADB-China IDP1565
Molecular NameOrciprenaline sulfate
Basis for prediction Colterol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.2949
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8550
Similarity (based on MCS)0.3784
2D StructureNo image
SMILESCC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(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-0.6165
Human Intestinal AbsorptionHIA+0.7054
Caco-2 PermeabilityCaco2-0.6808
P-glycoprotein SubstrateSubstrate0.5875
P-glycoprotein InhibitorNon-inhibitor0.7283
Non-inhibitor0.9830
Renal Organic Cation TransporterNon-inhibitor0.9088
Distribution
Subcellular localizationMitochondria0.5206
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7033
CYP450 2D6 SubstrateNon-substrate0.8032
CYP450 3A4 SubstrateNon-substrate0.6016
CYP450 1A2 InhibitorNon-inhibitor0.7597
CYP450 2C9 InhibitorNon-inhibitor0.8058
CYP450 2D6 InhibitorNon-inhibitor0.8644
CYP450 2C19 InhibitorNon-inhibitor0.7888
CYP450 3A4 InhibitorNon-inhibitor0.9047
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9059
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7436
Non-inhibitor0.6896
AMES ToxicityNon AMES toxic0.7162
CarcinogensCarcinogens 0.7117
Fish ToxicityHigh FHMT0.9887
Tetrahymena Pyriformis ToxicityHigh TPT0.9041
Honey Bee ToxicityHigh HBT0.5699
BiodegradationNot ready biodegradable0.9837
Acute Oral ToxicityIII0.6377
Carcinogenicity (Three-class)Non-required0.5910

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3356LogS
Caco-2 Permeability-0.5311LogPapp, cm/s
Rat Acute Toxicity2.2862LD50, mol/kg
Fish Toxicity1.2838pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1412pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link