Chemoinformaics analysis of gypenoside vii


Molecular Weight 1077.31 nRot 14
Heavy Atom Molecular Weight 984.573 nRig 45
Exact Molecular Weight 1076.61 nRing 8
Solubility: LogS -3.754 nHRing 4
Solubility: LogP 3.05 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 167 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 75 No. of Aromatic Carbocycles 0
nHetero 21 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 92 No. of Saturated Hetero Cycles 4
No. of Carbon atom 54 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 21 No. of Arom Bond 0
nHA 21 APOL 168.367
nHD 13 BPOL 106.183
QED 0.079
Synth 6.839
Natural Product Likeliness 1.947
NR-PPAR-gamma 0.098
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.997
Pgp-sub 0.025
HIA 0.997
CACO-2 -5.846
MDCK 0.000163119
BBB 0.001
PPB 0.836088
VDSS -0.149
FU 0.0828018
CYP1A2-inh 0
CYP1A2-sub 0.139
CYP2c19-inh 0.001
CYP2c19-sub 0.148
CYP2c9-inh 0
CYP2c9-sub 0.003
CYP2d6-inh 0.003
CYP2d6-sub 0.053
CYP3a4-inh 0.005
CYP3a4-sub 0.004
CL -0.079
T12 0.414
hERG 0.155
Ames 0.071
ROA 0.13
SkinSen 0.82
Carcinogencity 0.007
EI 0.007
Respiratory 0.773
NR-Aromatase 0.575
Antiviral Yes
Prediction 0.83805