Auramine hydrochloride (Predicted)

Basic Info

FADB-China IDP0003
Molecular NameAuramine hydrochloride
Basis for prediction Auramine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9846
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9524
2D StructureNo image
SMILESCN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)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+0.8302
Human Intestinal AbsorptionHIA+0.9639
Caco-2 PermeabilityCaco2+0.6312
P-glycoprotein SubstrateNon-substrate0.6489
P-glycoprotein InhibitorNon-inhibitor0.8707
Non-inhibitor0.5365
Renal Organic Cation TransporterNon-inhibitor0.6512
Distribution
Subcellular localizationMitochondria0.6231
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6776
CYP450 2D6 SubstrateNon-substrate0.7276
CYP450 3A4 SubstrateSubstrate0.5518
CYP450 1A2 InhibitorInhibitor0.5555
CYP450 2C9 InhibitorNon-inhibitor0.7237
CYP450 2D6 InhibitorInhibitor0.6718
CYP450 2C19 InhibitorInhibitor0.5921
CYP450 3A4 InhibitorInhibitor0.5790
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8446
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9625
Non-inhibitor0.5571
AMES ToxicityAMES toxic0.5907
CarcinogensCarcinogens 0.8461
Fish ToxicityHigh FHMT0.9223
Tetrahymena Pyriformis ToxicityHigh TPT0.9822
Honey Bee ToxicityLow HBT0.7958
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6397
Carcinogenicity (Three-class)Warning0.4626

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.8309LogS
Caco-2 Permeability1.3602LogPapp, cm/s
Rat Acute Toxicity2.2075LD50, mol/kg
Fish Toxicity0.6456pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.5814pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link