Chemoinformaics analysis of DEGALLOYL-THEASINENSIN-F


Molecular Weight 594.525 nRot 3
Heavy Atom Molecular Weight 568.317 nRig 34
Exact Molecular Weight 594.137 nRing 6
Solubility: LogS -4.281 nHRing 2
Solubility: LogP 1.418 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 4
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 13 No. of Arom Bond 24
nHA 13 APOL 77.8626
nHD 11 BPOL 29.5554
QED 0.153
Synth 4.584
Natural Product Likeliness 1.548
NR-PPAR-gamma 0.848
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.045
Pgp-sub 0
HIA 0.991
CACO-2 -6.965
MDCK 0.00000364
BBB 0.008
PPB 0.863952
VDSS 0.444
FU 0.104697
CYP1A2-inh 0.099
CYP1A2-sub 0.081
CYP2c19-inh 0.017
CYP2c19-sub 0.036
CYP2c9-inh 0.361
CYP2c9-sub 0.359
CYP2d6-inh 0.001
CYP2d6-sub 0.201
CYP3a4-inh 0.064
CYP3a4-sub 0.059
CL 14.834
T12 0.836
hERG 0.104
Ames 0.186
ROA 0.077
SkinSen 0.972
Carcinogencity 0.01
EI 0.898
Respiratory 0.016
NR-Aromatase 0.735
Antiviral Yes
Prediction 0.790612