Chemoinformaics analysis of phytolaccagenic-acid


Molecular Weight 164.248 nRot 3
Heavy Atom Molecular Weight 148.12 nRig 0
Exact Molecular Weight 164.12 nRing 1
Solubility: LogS -7.784 nHRing 0
Solubility: LogP 11.902 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 29.8407
nHD 0 BPOL 16.9193
QED 0.167
Synth 2.123
Natural Product Likeliness 0.412
NR-PPAR-gamma 0.045
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -5.018
MDCK 0.00000451
BBB 0.007
PPB 0.99552
VDSS 4.59
FU 0.00894339
CYP1A2-inh 0.058
CYP1A2-sub 0.147
CYP2c19-inh 0.141
CYP2c19-sub 0.061
CYP2c9-inh 0.039
CYP2c9-sub 0.947
CYP2d6-inh 0.088
CYP2d6-sub 0.035
CYP3a4-inh 0.187
CYP3a4-sub 0.023
CL 4.491
T12 0.013
hERG 0.361
Ames 0.004
ROA 0.008
SkinSen 0.973
Carcinogencity 0.015
EI 0.929
Respiratory 0.129
NR-Aromatase 0.045
Antiviral No
Prediction 0.800411