7a-methyl-19-nortestosterone (Predicted)

Basic Info

FADB-China IDP2289
Molecular Name7a-methyl-19-nortestosterone
Basis for prediction Methyltestosterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3896
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8989
Similarity (based on MCS)0.8696
2D StructureNo image
SMILESCC1CC2=CC(=O)CCC2C2CCC3(C)C(O)CCC3C12
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+0.9730
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8984
P-glycoprotein SubstrateSubstrate0.6498
P-glycoprotein InhibitorInhibitor0.5489
Non-inhibitor0.8923
Renal Organic Cation TransporterNon-inhibitor0.7324
Distribution
Subcellular localizationMitochondria0.7307
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8167
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateSubstrate0.7739
CYP450 1A2 InhibitorNon-inhibitor0.9005
CYP450 2C9 InhibitorNon-inhibitor0.9500
CYP450 2D6 InhibitorNon-inhibitor0.9452
CYP450 2C19 InhibitorNon-inhibitor0.6668
CYP450 3A4 InhibitorNon-inhibitor0.8812
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8683
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8938
Non-inhibitor0.7163
AMES ToxicityNon AMES toxic0.9382
CarcinogensNon-carcinogens0.9483
Fish ToxicityHigh FHMT0.9843
Tetrahymena Pyriformis ToxicityHigh TPT0.9455
Honey Bee ToxicityHigh HBT0.8401
BiodegradationNot ready biodegradable0.9174
Acute Oral ToxicityIII0.5718
Carcinogenicity (Three-class)Warning0.4896

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0828LogS
Caco-2 Permeability1.9335LogPapp, cm/s
Rat Acute Toxicity1.6259LD50, mol/kg
Fish Toxicity0.5970pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6246pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link