1-(4-Hydroxyphenyl)-2-methyl-2-methylaminoethanol hydrochloride (Predicted)

Basic Info

FADB-China IDP2467
Molecular Name1-(4-Hydroxyphenyl)-2-methyl-2-methylaminoethanol hydrochloride
Basis for prediction Ritodrine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5913
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9083
Similarity (based on MCS)0.5909
2D StructureNo image
SMILESCNC(C)C(O)c1ccc(O)cc1.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-0.7988
Human Intestinal AbsorptionHIA+0.9935
Caco-2 PermeabilityCaco2+0.7576
P-glycoprotein SubstrateNon-substrate0.7539
P-glycoprotein InhibitorNon-inhibitor0.9911
Non-inhibitor0.9909
Renal Organic Cation TransporterNon-inhibitor0.9053
Distribution
Subcellular localizationMitochondria0.5590
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7394
CYP450 2D6 SubstrateNon-substrate0.6413
CYP450 3A4 SubstrateNon-substrate0.5865
CYP450 1A2 InhibitorNon-inhibitor0.5281
CYP450 2C9 InhibitorNon-inhibitor0.8797
CYP450 2D6 InhibitorNon-inhibitor0.8213
CYP450 2C19 InhibitorNon-inhibitor0.6666
CYP450 3A4 InhibitorNon-inhibitor0.7757
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9088
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8851
Non-inhibitor0.9350
AMES ToxicityNon AMES toxic0.7841
CarcinogensNon-carcinogens0.7991
Fish ToxicityHigh FHMT0.5082
Tetrahymena Pyriformis ToxicityHigh TPT0.9863
Honey Bee ToxicityHigh HBT0.5880
BiodegradationNot ready biodegradable0.9078
Acute Oral ToxicityIII0.6119
Carcinogenicity (Three-class)Non-required0.6960

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.9926LogS
Caco-2 Permeability1.0126LogPapp, cm/s
Rat Acute Toxicity2.6814LD50, mol/kg
Fish Toxicity1.5872pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3464pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link