Clortermine (Predicted)

Basic Info

FADB-China IDP2489
Molecular NameClortermine
Basis for prediction Phentermine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6027
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7205
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESCC(C)(N)Cc1ccccc1Cl
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+0.9807
Human Intestinal AbsorptionHIA+0.9963
Caco-2 PermeabilityCaco2+0.7497
P-glycoprotein SubstrateNon-substrate0.6554
P-glycoprotein InhibitorNon-inhibitor0.8435
Non-inhibitor0.9864
Renal Organic Cation TransporterNon-inhibitor0.8189
Distribution
Subcellular localizationLysosome0.8558
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8362
CYP450 2D6 SubstrateNon-substrate0.5085
CYP450 3A4 SubstrateNon-substrate0.5106
CYP450 1A2 InhibitorInhibitor0.7183
CYP450 2C9 InhibitorNon-inhibitor0.8249
CYP450 2D6 InhibitorInhibitor0.7568
CYP450 2C19 InhibitorNon-inhibitor0.7342
CYP450 3A4 InhibitorNon-inhibitor0.5451
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6091
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9823
Non-inhibitor0.7360
AMES ToxicityNon AMES toxic0.8604
CarcinogensNon-carcinogens0.6305
Fish ToxicityHigh FHMT0.9490
Tetrahymena Pyriformis ToxicityHigh TPT0.9694
Honey Bee ToxicityLow HBT0.6297
BiodegradationNot ready biodegradable0.9918
Acute Oral ToxicityII0.5231
Carcinogenicity (Three-class)Non-required0.7481

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3111LogS
Caco-2 Permeability1.5228LogPapp, cm/s
Rat Acute Toxicity2.6531LD50, mol/kg
Fish Toxicity0.6013pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8582pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link