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

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Chemoinformaics analysis of Magnolidin


Physiochemical Properties
Molecular Weight 788.749 nRot 11
Heavy Atom Molecular Weight 740.365 nRig 24
Exact Molecular Weight 788.274 nRing 5
Solubility: LogS -0.532 nHRing 3
Solubility: LogP -2.629 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 103 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 55 No. of Aromatic Carbocycles 2
nHetero 20 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 3
No. of Carbon atom 35 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 20 No. of Arom Bond 12
nHA 19 APOL 106.496
nHD 13 BPOL 59.4379
Medicinal Chemistry Properties
QED 0.12
Synth 5.012
Natural Product Likeliness 1.653
NR-PPAR-gamma 0.392
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.004
Pgp-sub 0.885
HIA 0.998
CACO-2 -6.403
Distribution
MDCK 0.000246351
BBB 0.318
PPB 0.267841
VDSS 0.189
Metabolism
FU 0.54793
CYP1A2-inh 0
CYP1A2-sub 0.02
CYP2c19-inh 0.009
CYP2c19-sub 0.073
CYP2c9-inh 0
CYP2c9-sub 0.406
CYP2d6-inh 0.001
CYP2d6-sub 0.145
CYP3a4-inh 0.003
CYP3a4-sub 0.002
Excretion
CL 0.996
T12 0.385
Toxicity
hERG 0.011
Ames 0.144
ROA 0.111
SkinSen 0.025
Carcinogencity 0.064
EI 0.005
Respiratory 0.012
NR-Aromatase 0.332
Antiviral Prediction
Antiviral Yes
Prediction 0.672409
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A database of all the medicinal plants having PAN India presence.
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