OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of MARSDENOSIDE G


Physiochemical Properties
Molecular Weight 750.923 nRot 9
Heavy Atom Molecular Weight 688.427 nRig 37
Exact Molecular Weight 750.419 nRing 7
Solubility: LogS -4.286 nHRing 3
Solubility: LogP 2.312 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 115 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 53 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 62 No. of Saturated Hetero Cycles 3
No. of Carbon atom 40 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 118.567
nHD 3 BPOL 77.8228
Medicinal Chemistry Properties
QED 0.136
Synth 6.818
Natural Product Likeliness 2.876
NR-PPAR-gamma 0.067
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.995
Pgp-sub 0.989
HIA 0.062
CACO-2 -4.991
Distribution
MDCK 0.0000674
BBB 0.018
PPB 0.696836
VDSS 0.733
Metabolism
FU 0.097924
CYP1A2-inh 0
CYP1A2-sub 0.961
CYP2c19-inh 0.005
CYP2c19-sub 0.949
CYP2c9-inh 0.012
CYP2c9-sub 0.019
CYP2d6-inh 0.002
CYP2d6-sub 0.219
CYP3a4-inh 0.321
CYP3a4-sub 0.881
Excretion
CL 14.757
T12 0.02
Toxicity
hERG 0.655
Ames 0.079
ROA 0.985
SkinSen 0.034
Carcinogencity 0.037
EI 0.003
Respiratory 0.959
NR-Aromatase 0.879
Antiviral Prediction
Antiviral Yes
Prediction 0.850508
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A database of all the medicinal plants having PAN India presence.
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