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

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Chemoinformaics analysis of MARSDENOSIDE F


Physiochemical Properties
Molecular Weight 752.895 nRot 9
Heavy Atom Molecular Weight 692.415 nRig 37
Exact Molecular Weight 752.398 nRing 7
Solubility: LogS -4.016 nHRing 3
Solubility: LogP 2.016 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 113 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 53 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 60 No. of Saturated Hetero Cycles 3
No. of Carbon atom 39 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 116.366
nHD 2 BPOL 78.4204
Medicinal Chemistry Properties
QED 0.2
Synth 6.703
Natural Product Likeliness 2.768
NR-PPAR-gamma 0.077
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.997
Pgp-sub 0.992
HIA 0.081
CACO-2 -5.166
Distribution
MDCK 0.000103125
BBB 0.013
PPB 0.344002
VDSS 0.725
Metabolism
FU 0.319699
CYP1A2-inh 0
CYP1A2-sub 0.693
CYP2c19-inh 0.003
CYP2c19-sub 0.905
CYP2c9-inh 0.006
CYP2c9-sub 0.013
CYP2d6-inh 0.017
CYP2d6-sub 0.18
CYP3a4-inh 0.152
CYP3a4-sub 0.883
Excretion
CL 9.313
T12 0.024
Toxicity
hERG 0.192
Ames 0.191
ROA 0.997
SkinSen 0.02
Carcinogencity 0.055
EI 0.003
Respiratory 0.752
NR-Aromatase 0.889
Antiviral Prediction
Antiviral Yes
Prediction 0.860743
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A database of all the medicinal plants having PAN India presence.
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