Chemoinformaics analysis of PHYTOLACCOGENIC-ACID


Molecular Weight 302.458 nRot 2
Heavy Atom Molecular Weight 272.218 nRig 18
Exact Molecular Weight 302.225 nRing 3
Solubility: LogS -4.648 nHRing 0
Solubility: LogP 4.581 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 55.0078
nHD 1 BPOL 30.9642
QED 0.711
Synth 4.381
Natural Product Likeliness 3.295
NR-PPAR-gamma 0.947
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0
HIA 0.007
CACO-2 -4.989
MDCK 0.0000171
BBB 0.082
PPB 0.967628
VDSS 0.547
FU 0.0393698
CYP1A2-inh 0.02
CYP1A2-sub 0.536
CYP2c19-inh 0.029
CYP2c19-sub 0.796
CYP2c9-inh 0.187
CYP2c9-sub 0.244
CYP2d6-inh 0.014
CYP2d6-sub 0.174
CYP3a4-inh 0.704
CYP3a4-sub 0.257
CL 0.819
T12 0.143
hERG 0.002
Ames 0.009
ROA 0.077
SkinSen 0.047
Carcinogencity 0.244
EI 0.346
Respiratory 0.943
NR-Aromatase 0.584
Antiviral No
Prediction 0.560452