Chemoinformaics analysis of gymnemic-acid-vii


Molecular Weight 206.329 nRot 0
Heavy Atom Molecular Weight 184.153 nRig 12
Exact Molecular Weight 206.167 nRing 1
Solubility: LogS -4.002 nHRing 0
Solubility: LogP 4.682 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 38.8514
nHD 0 BPOL 22.9386
QED 0.546
Synth 3.794
Natural Product Likeliness 2.229
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.779
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.434
MDCK 0.0000183
BBB 0.675
PPB 0.964507
VDSS 4.493
FU 0.0351462
CYP1A2-inh 0.637
CYP1A2-sub 0.357
CYP2c19-inh 0.276
CYP2c19-sub 0.468
CYP2c9-inh 0.161
CYP2c9-sub 0.891
CYP2d6-inh 0.016
CYP2d6-sub 0.49
CYP3a4-inh 0.175
CYP3a4-sub 0.216
CL 16.017
T12 0.654
hERG 0.015
Ames 0.008
ROA 0.084
SkinSen 0.597
Carcinogencity 0.935
EI 0.745
Respiratory 0.035
NR-Aromatase 0.016
Antiviral Yes
Prediction 0.715995