Clorprenaline hydrochloride (Predicted)

Basic Info

FADB-China IDP1817
Molecular NameClorprenaline hydrochloride
Basis for prediction Tulobuterol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7292
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9720
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCC(C)NCC(O)c1ccccc1Cl.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+0.8756
Human Intestinal AbsorptionHIA+0.9910
Caco-2 PermeabilityCaco2+0.6516
P-glycoprotein SubstrateNon-substrate0.5108
P-glycoprotein InhibitorNon-inhibitor0.8869
Non-inhibitor0.9760
Renal Organic Cation TransporterNon-inhibitor0.8448
Distribution
Subcellular localizationMitochondria0.6801
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7848
CYP450 2D6 SubstrateNon-substrate0.6253
CYP450 3A4 SubstrateNon-substrate0.6302
CYP450 1A2 InhibitorNon-inhibitor0.5000
CYP450 2C9 InhibitorNon-inhibitor0.9094
CYP450 2D6 InhibitorNon-inhibitor0.5128
CYP450 2C19 InhibitorNon-inhibitor0.8440
CYP450 3A4 InhibitorNon-inhibitor0.8737
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7319
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9024
Non-inhibitor0.7292
AMES ToxicityNon AMES toxic0.8842
CarcinogensNon-carcinogens0.7367
Fish ToxicityHigh FHMT0.9404
Tetrahymena Pyriformis ToxicityHigh TPT0.9936
Honey Bee ToxicityLow HBT0.6798
BiodegradationNot ready biodegradable0.9740
Acute Oral ToxicityIII0.6754
Carcinogenicity (Three-class)Non-required0.7261

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.4022LogS
Caco-2 Permeability1.2110LogPapp, cm/s
Rat Acute Toxicity2.7064LD50, mol/kg
Fish Toxicity1.4099pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5559pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link