Chemoinformaics analysis of PHYTOLACCAGENIN


Molecular Weight 532.718 nRot 3
Heavy Atom Molecular Weight 484.334 nRig 28
Exact Molecular Weight 532.34 nRing 5
Solubility: LogS -3.706 nHRing 0
Solubility: LogP 3.08 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 6 APOL 89.3901
nHD 4 BPOL 51.6259
QED 0.315
Synth 5.072
Natural Product Likeliness 3.149
NR-PPAR-gamma 0.88
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.015
Pgp-sub 0.002
HIA 0.217
CACO-2 -5.51
MDCK 0.00002
BBB 0.739
PPB 0.929512
VDSS 0.489
FU 0.0905277
CYP1A2-inh 0.002
CYP1A2-sub 0.704
CYP2c19-inh 0.004
CYP2c19-sub 0.896
CYP2c9-inh 0.031
CYP2c9-sub 0.141
CYP2d6-inh 0.002
CYP2d6-sub 0.127
CYP3a4-inh 0.207
CYP3a4-sub 0.218
CL 2.314
T12 0.103
hERG 0.002
Ames 0.043
ROA 0.071
SkinSen 0.003
Carcinogencity 0.106
EI 0.016
Respiratory 0.589
NR-Aromatase 0.829
Antiviral Yes
Prediction 0.625511