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Chemoinformaics analysis of Theasinensin A


Physiochemical Properties
Molecular Weight 914.734 nRot 7
Heavy Atom Molecular Weight 880.462 nRig 8
Exact Molecular Weight 914.154 nRing 8
Solubility: LogS -2.749 nHRing 2
Solubility: LogP 2.425 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 100 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 66 No. of Aromatic Carbocycles 6
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 44 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 36
No. of Oxygen atom 22 No. of Arom Bond 36
nHA 22 APOL 113.795
nHD 16 BPOL 42.789
Medicinal Chemistry Properties
QED 0.532
Synth 3.446
Natural Product Likeliness 1.948
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.447
Distribution
MDCK 0.0000437
BBB 0.99
PPB 0.679968
VDSS 0.558
Metabolism
FU 0.232367
CYP1A2-inh 0.079
CYP1A2-sub 0.536
CYP2c19-inh 0.124
CYP2c19-sub 0.805
CYP2c9-inh 0.037
CYP2c9-sub 0.73
CYP2d6-inh 0.003
CYP2d6-sub 0.763
CYP3a4-inh 0.132
CYP3a4-sub 0.246
Excretion
CL 14.178
T12 0.901
Toxicity
hERG 0.006
Ames 0.014
ROA 0.03
SkinSen 0.198
Carcinogencity 0.905
EI 0.469
Respiratory 0.062
NR-Aromatase 0.008
Antiviral Prediction
Antiviral Yes
Prediction 0.724327
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