Sancycline (Predicted)

Basic Info

FADB-China IDP1930
Molecular NameSancycline
Basis for prediction Tetracycline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7500
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9362
Similarity (based on MCS)0.9375
2D StructureNo image
SMILESCN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4CC3CC12
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-0.9811
Human Intestinal AbsorptionHIA+0.7944
Caco-2 PermeabilityCaco2+0.5575
P-glycoprotein SubstrateSubstrate0.7464
P-glycoprotein InhibitorNon-inhibitor0.8622
Non-inhibitor0.8523
Renal Organic Cation TransporterNon-inhibitor0.9437
Distribution
Subcellular localizationMitochondria0.6787
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8133
CYP450 2D6 SubstrateNon-substrate0.9059
CYP450 3A4 SubstrateSubstrate0.6549
CYP450 1A2 InhibitorNon-inhibitor0.9092
CYP450 2C9 InhibitorNon-inhibitor0.9135
CYP450 2D6 InhibitorNon-inhibitor0.9263
CYP450 2C19 InhibitorNon-inhibitor0.9221
CYP450 3A4 InhibitorNon-inhibitor0.9120
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7541
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9963
Non-inhibitor0.6751
AMES ToxicityNon AMES toxic0.8689
CarcinogensNon-carcinogens0.9329
Fish ToxicityHigh FHMT0.9434
Tetrahymena Pyriformis ToxicityHigh TPT0.9393
Honey Bee ToxicityLow HBT0.6554
BiodegradationNot ready biodegradable0.9896
Acute Oral ToxicityIII0.6681
Carcinogenicity (Three-class)Non-required0.6906

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.6058LogS
Caco-2 Permeability0.6125LogPapp, cm/s
Rat Acute Toxicity2.3963LD50, mol/kg
Fish Toxicity0.8770pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5151pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link