Chemoinformaics analysis of pseudo ginsenoside f 11


Molecular Weight 801.024 nRot 7
Heavy Atom Molecular Weight 728.448 nRig 37
Exact Molecular Weight 800.492 nRing 7
Solubility: LogS -3.314 nHRing 3
Solubility: LogP 3.271 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 128 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 56 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 72 No. of Saturated Hetero Cycles 3
No. of Carbon atom 42 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 14 No. of Arom Bond 0
nHA 14 APOL 129.377
nHD 9 BPOL 80.9109
QED 0.166
Synth 6.084
Natural Product Likeliness 3.053
NR-PPAR-gamma 0.048
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.99
Pgp-sub 0.229
HIA 0.406
CACO-2 -5.588
MDCK 0.0000701
BBB 0.021
PPB 0.566488
VDSS 0.243
FU 0.122064
CYP1A2-inh 0
CYP1A2-sub 0.186
CYP2c19-inh 0.001
CYP2c19-sub 0.694
CYP2c9-inh 0.003
CYP2c9-sub 0.025
CYP2d6-inh 0.002
CYP2d6-sub 0.079
CYP3a4-inh 0.067
CYP3a4-sub 0.079
CL 0.752
T12 0.654
hERG 0.175
Ames 0.057
ROA 0.15
SkinSen 0.729
Carcinogencity 0.005
EI 0.009
Respiratory 0.974
NR-Aromatase 0.628
Antiviral Yes
Prediction 0.843799