Chlorphentermine (Predicted)

Basic Info

FADB-China IDP2488
Molecular NameChlorphentermine
Basis for prediction Phentermine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6111
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8345
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESCC(C)(N)Cc1ccc(Cl)cc1
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+0.9792
Human Intestinal AbsorptionHIA+0.9966
Caco-2 PermeabilityCaco2+0.7531
P-glycoprotein SubstrateNon-substrate0.6627
P-glycoprotein InhibitorNon-inhibitor0.9092
Non-inhibitor0.9805
Renal Organic Cation TransporterNon-inhibitor0.8185
Distribution
Subcellular localizationLysosome0.9188
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8464
CYP450 2D6 SubstrateSubstrate0.5148
CYP450 3A4 SubstrateNon-substrate0.5233
CYP450 1A2 InhibitorInhibitor0.6449
CYP450 2C9 InhibitorNon-inhibitor0.8526
CYP450 2D6 InhibitorInhibitor0.8286
CYP450 2C19 InhibitorNon-inhibitor0.7520
CYP450 3A4 InhibitorNon-inhibitor0.5737
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7748
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9818
Non-inhibitor0.7380
AMES ToxicityNon AMES toxic0.8728
CarcinogensNon-carcinogens0.6055
Fish ToxicityHigh FHMT0.9326
Tetrahymena Pyriformis ToxicityHigh TPT0.9769
Honey Bee ToxicityLow HBT0.5717
BiodegradationNot ready biodegradable0.9895
Acute Oral ToxicityII0.7205
Carcinogenicity (Three-class)Non-required0.7299

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0222LogS
Caco-2 Permeability1.4488LogPapp, cm/s
Rat Acute Toxicity2.8974LD50, mol/kg
Fish Toxicity0.8511pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5883pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link