Ritodrine hydrochloride (Predicted)

Basic Info

FADB-China IDP0118
Molecular NameRitodrine hydrochloride
Basis for prediction Ritodrine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9863
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9545
2D StructureNo image
SMILESCC(NCCc1ccc(O)cc1)C(O)c1ccc(O)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-0.6759
Human Intestinal AbsorptionHIA+0.9962
Caco-2 PermeabilityCaco2-0.5253
P-glycoprotein SubstrateSubstrate0.6425
P-glycoprotein InhibitorNon-inhibitor0.9556
Non-inhibitor0.8624
Renal Organic Cation TransporterNon-inhibitor0.6255
Distribution
Subcellular localizationMitochondria0.5418
Metabolism
CYP450 2C9 SubstrateNon-substrate0.5783
CYP450 2D6 SubstrateNon-substrate0.5654
CYP450 3A4 SubstrateNon-substrate0.5241
CYP450 1A2 InhibitorNon-inhibitor0.7775
CYP450 2C9 InhibitorNon-inhibitor0.9005
CYP450 2D6 InhibitorNon-inhibitor0.5209
CYP450 2C19 InhibitorNon-inhibitor0.7368
CYP450 3A4 InhibitorNon-inhibitor0.7182
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6474
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7419
Inhibitor0.5088
AMES ToxicityNon AMES toxic0.6015
CarcinogensNon-carcinogens0.8636
Fish ToxicityHigh FHMT0.8376
Tetrahymena Pyriformis ToxicityHigh TPT0.9316
Honey Bee ToxicityLow HBT0.6433
BiodegradationNot ready biodegradable0.9590
Acute Oral ToxicityIII0.6839
Carcinogenicity (Three-class)Non-required0.7190

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3515LogS
Caco-2 Permeability0.4003LogPapp, cm/s
Rat Acute Toxicity2.4469LD50, mol/kg
Fish Toxicity1.0177pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2155pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link