S-(+)-Methamphetamine hydrochloride (Predicted)

Basic Info

FADB-China IDP2553
Molecular NameS-(+)-Methamphetamine hydrochloride
Basis for prediction Mephentermine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6154
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8915
Similarity (based on MCS)0.8462
2D StructureNo image
SMILESCNC(C)Cc1ccccc1.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+0.9536
Human Intestinal AbsorptionHIA+0.9964
Caco-2 PermeabilityCaco2+0.7992
P-glycoprotein SubstrateNon-substrate0.6501
P-glycoprotein InhibitorNon-inhibitor0.9504
Non-inhibitor0.9691
Renal Organic Cation TransporterNon-inhibitor0.7566
Distribution
Subcellular localizationLysosome0.8312
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7679
CYP450 2D6 SubstrateSubstrate0.7638
CYP450 3A4 SubstrateNon-substrate0.6325
CYP450 1A2 InhibitorInhibitor0.5477
CYP450 2C9 InhibitorNon-inhibitor0.9005
CYP450 2D6 InhibitorInhibitor0.7618
CYP450 2C19 InhibitorNon-inhibitor0.6020
CYP450 3A4 InhibitorNon-inhibitor0.8444
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8437
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9508
Non-inhibitor0.8663
AMES ToxicityNon AMES toxic0.6942
CarcinogensNon-carcinogens0.6515
Fish ToxicityHigh FHMT0.9257
Tetrahymena Pyriformis ToxicityHigh TPT0.9777
Honey Bee ToxicityLow HBT0.5826
BiodegradationNot ready biodegradable0.9502
Acute Oral ToxicityII0.6559
Carcinogenicity (Three-class)Non-required0.8014

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.1991LogS
Caco-2 Permeability1.5754LogPapp, cm/s
Rat Acute Toxicity3.1302LD50, mol/kg
Fish Toxicity0.7776pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6414pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link