Clostebol (Predicted)

Basic Info

FADB-China IDP2311
Molecular NameClostebol
Basis for prediction Methyltestosterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4872
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7592
Similarity (based on MCS)0.9130
2D StructureNo image
SMILESCC12CCC(=O)C(Cl)=C1CCC1C2CCC2(C)C(O)CCC12
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+0.9754
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8280
P-glycoprotein SubstrateSubstrate0.6367
P-glycoprotein InhibitorNon-inhibitor0.6429
Non-inhibitor0.9333
Renal Organic Cation TransporterNon-inhibitor0.7453
Distribution
Subcellular localizationMitochondria0.7437
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8222
CYP450 2D6 SubstrateNon-substrate0.8968
CYP450 3A4 SubstrateSubstrate0.7867
CYP450 1A2 InhibitorNon-inhibitor0.8944
CYP450 2C9 InhibitorNon-inhibitor0.8654
CYP450 2D6 InhibitorNon-inhibitor0.8922
CYP450 2C19 InhibitorNon-inhibitor0.7617
CYP450 3A4 InhibitorNon-inhibitor0.8467
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8156
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8594
Non-inhibitor0.6749
AMES ToxicityNon AMES toxic0.8890
CarcinogensNon-carcinogens0.9243
Fish ToxicityHigh FHMT0.9955
Tetrahymena Pyriformis ToxicityHigh TPT0.9889
Honey Bee ToxicityHigh HBT0.8112
BiodegradationNot ready biodegradable0.9890
Acute Oral ToxicityIV0.4939
Carcinogenicity (Three-class)Non-required0.4654

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.6598LogS
Caco-2 Permeability1.8965LogPapp, cm/s
Rat Acute Toxicity1.7601LD50, mol/kg
Fish Toxicity0.4069pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7124pIGC50, ug/L

References

TitleData Sources
Source DrugBank, ToxCast & Tox21 Chemicals
PubChem LinkURL Link