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

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Chemoinformaics analysis of Magnograndiolide


Physiochemical Properties
Molecular Weight 266.337 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 17
Exact Molecular Weight 266.152 nRing 3
Solubility: LogS -3.234 nHRing 1
Solubility: LogP 1.42 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 42.9274
nHD 2 BPOL 24.6746
Medicinal Chemistry Properties
QED 0.514
Synth 4.499
Natural Product Likeliness 3.124
NR-PPAR-gamma 0.046
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.106
CACO-2 -4.528
Distribution
MDCK 0.0000328
BBB 0.354
PPB 0.473175
VDSS 0.771
Metabolism
FU 0.425489
CYP1A2-inh 0.238
CYP1A2-sub 0.512
CYP2c19-inh 0.055
CYP2c19-sub 0.71
CYP2c9-inh 0.051
CYP2c9-sub 0.113
CYP2d6-inh 0.02
CYP2d6-sub 0.106
CYP3a4-inh 0.042
CYP3a4-sub 0.262
Excretion
CL 6.188
T12 0.683
Toxicity
hERG 0.033
Ames 0.049
ROA 0.772
SkinSen 0.518
Carcinogencity 0.628
EI 0.948
Respiratory 0.972
NR-Aromatase 0.132
Antiviral Prediction
Antiviral Yes
Prediction 0.72062
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A database of all the medicinal plants having PAN India presence.
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