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Chemoinformaics analysis of Momordicoside D


Physiochemical Properties
Molecular Weight 783.009 nRot 10
Heavy Atom Molecular Weight 712.449 nRig 33
Exact Molecular Weight 782.482 nRing 6
Solubility: LogS -3.267 nHRing 2
Solubility: LogP 2.952 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 125 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 55 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 2
No. of Carbon atom 42 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 127.242
nHD 9 BPOL 77.1685
Medicinal Chemistry Properties
QED 0.145
Synth 6.009
Natural Product Likeliness 2.773
NR-PPAR-gamma 0.322
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.986
Pgp-sub 0.017
HIA 0.983
CACO-2 -5.354
Distribution
MDCK 0.0000885
BBB 0.078
PPB 0.87291
VDSS 0.605
Metabolism
FU 0.0694833
CYP1A2-inh 0
CYP1A2-sub 0.101
CYP2c19-inh 0
CYP2c19-sub 0.345
CYP2c9-inh 0
CYP2c9-sub 0.079
CYP2d6-inh 0
CYP2d6-sub 0.129
CYP3a4-inh 0.005
CYP3a4-sub 0.05
Excretion
CL 0.804
T12 0.022
Toxicity
hERG 0.004
Ames 0.097
ROA 0.336
SkinSen 0.003
Carcinogencity 0.019
EI 0.002
Respiratory 0.454
NR-Aromatase 0.65
Antiviral Prediction
Antiviral Yes
Prediction 0.855766
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