1-Benzyl-(R)-Propylamine (Predicted)

Basic Info

FADB-China IDP2556
Molecular Name1-Benzyl-(R)-Propylamine
Basis for prediction Amphetamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7714
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8783
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCCC(N)Cc1ccccc1
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+0.9326
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8291
P-glycoprotein SubstrateNon-substrate0.6558
P-glycoprotein InhibitorNon-inhibitor0.9447
Non-inhibitor0.9947
Renal Organic Cation TransporterNon-inhibitor0.8000
Distribution
Subcellular localizationLysosome0.9449
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8167
CYP450 2D6 SubstrateSubstrate0.7485
CYP450 3A4 SubstrateNon-substrate0.8091
CYP450 1A2 InhibitorInhibitor0.6397
CYP450 2C9 InhibitorNon-inhibitor0.9086
CYP450 2D6 InhibitorInhibitor0.5980
CYP450 2C19 InhibitorNon-inhibitor0.7877
CYP450 3A4 InhibitorNon-inhibitor0.8601
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8407
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9592
Non-inhibitor0.9159
AMES ToxicityNon AMES toxic0.9750
CarcinogensNon-carcinogens0.6365
Fish ToxicityHigh FHMT0.8165
Tetrahymena Pyriformis ToxicityHigh TPT0.9177
Honey Bee ToxicityLow HBT0.5386
BiodegradationNot ready biodegradable0.7164
Acute Oral ToxicityII0.4990
Carcinogenicity (Three-class)Non-required0.7493

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.6394LogS
Caco-2 Permeability1.4228LogPapp, cm/s
Rat Acute Toxicity2.8900LD50, mol/kg
Fish Toxicity1.8319pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3124pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link