Morphine sulfate pentahydrate (Predicted)

Basic Info

FADB-China IDP0970
Molecular NameMorphine sulfate pentahydrate
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6240
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9973
Similarity (based on MCS)0.4038
2D StructureNo image
SMILESCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5.CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5.O.O.O.O.O.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+0.9483
Human Intestinal AbsorptionHIA+0.9152
Caco-2 PermeabilityCaco2-0.5647
P-glycoprotein SubstrateSubstrate0.8561
P-glycoprotein InhibitorNon-inhibitor0.6096
Non-inhibitor0.9957
Renal Organic Cation TransporterNon-inhibitor0.6234
Distribution
Subcellular localizationPlasma membrane0.3900
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7720
CYP450 2D6 SubstrateNon-substrate0.7346
CYP450 3A4 SubstrateSubstrate0.6449
CYP450 1A2 InhibitorNon-inhibitor0.7551
CYP450 2C9 InhibitorNon-inhibitor0.7749
CYP450 2D6 InhibitorNon-inhibitor0.8609
CYP450 2C19 InhibitorNon-inhibitor0.7330
CYP450 3A4 InhibitorNon-inhibitor0.9476
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8515
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionStrong inhibitor0.5726
Non-inhibitor0.5090
AMES ToxicityNon AMES toxic0.6167
CarcinogensNon-carcinogens0.6448
Fish ToxicityHigh FHMT0.9838
Tetrahymena Pyriformis ToxicityHigh TPT0.8916
Honey Bee ToxicityLow HBT0.5187
BiodegradationNot ready biodegradable0.9729
Acute Oral ToxicityIII0.6107
Carcinogenicity (Three-class)Non-required0.5997

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3016LogS
Caco-2 Permeability0.3563LogPapp, cm/s
Rat Acute Toxicity2.5977LD50, mol/kg
Fish Toxicity1.3091pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5962pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link