Glycyclamide (Predicted)

Basic Info

FADB-China IDP0103
Molecular NameGlycyclamide
Basis for prediction Acetohexamide
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8511
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8773
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)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+0.8973
Human Intestinal AbsorptionHIA+0.9755
Caco-2 PermeabilityCaco2-0.6133
P-glycoprotein SubstrateNon-substrate0.6539
P-glycoprotein InhibitorNon-inhibitor0.8994
Non-inhibitor0.9397
Renal Organic Cation TransporterNon-inhibitor0.8636
Distribution
Subcellular localizationMitochondria0.6738
Metabolism
CYP450 2C9 SubstrateSubstrate0.6723
CYP450 2D6 SubstrateNon-substrate0.8845
CYP450 3A4 SubstrateNon-substrate0.7545
CYP450 1A2 InhibitorNon-inhibitor0.8944
CYP450 2C9 InhibitorNon-inhibitor0.9045
CYP450 2D6 InhibitorNon-inhibitor0.9464
CYP450 2C19 InhibitorNon-inhibitor0.9040
CYP450 3A4 InhibitorNon-inhibitor0.8562
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6846
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9046
Non-inhibitor0.9154
AMES ToxicityNon AMES toxic0.9232
CarcinogensNon-carcinogens0.8713
Fish ToxicityHigh FHMT0.9857
Tetrahymena Pyriformis ToxicityHigh TPT0.9229
Honey Bee ToxicityLow HBT0.7833
BiodegradationNot ready biodegradable0.9046
Acute Oral ToxicityIII0.8090
Carcinogenicity (Three-class)Non-required0.6750

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7046LogS
Caco-2 Permeability0.5860LogPapp, cm/s
Rat Acute Toxicity2.1125LD50, mol/kg
Fish Toxicity1.8139pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4221pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link