Chemoinformaics analysis of Theasinensin B


Molecular Weight 762.629 nRot 5
Heavy Atom Molecular Weight 732.389 nRig 17
Exact Molecular Weight 762.143 nRing 7
Solubility: LogS -4.33 nHRing 2
Solubility: LogP 3.543 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 85 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 55 No. of Aromatic Carbocycles 5
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 37 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 30
No. of Oxygen atom 18 No. of Arom Bond 30
nHA 18 APOL 96.2298
nHD 14 BPOL 36.1722
QED 0.622
Synth 2.913
Natural Product Likeliness 1.188
NR-PPAR-gamma 0.961
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.394
Pgp-sub 0.042
HIA 0.028
CACO-2 -5.066
MDCK 0.0000158
BBB 0.004
PPB 0.899102
VDSS 0.764
FU 0.153596
CYP1A2-inh 0.887
CYP1A2-sub 0.94
CYP2c19-inh 0.04
CYP2c19-sub 0.117
CYP2c9-inh 0.103
CYP2c9-sub 0.791
CYP2d6-inh 0.174
CYP2d6-sub 0.868
CYP3a4-inh 0.149
CYP3a4-sub 0.179
CL 10.277
T12 0.899
hERG 0.127
Ames 0.127
ROA 0.074
SkinSen 0.725
Carcinogencity 0.03
EI 0.905
Respiratory 0.526
NR-Aromatase 0.885
Antiviral Yes
Prediction 0.855187