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

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Chemoinformaics analysis of Isomargaritene


Physiochemical Properties
Molecular Weight 592.55 nRot 6
Heavy Atom Molecular Weight 560.294 nRig 30
Exact Molecular Weight 592.179 nRing 5
Solubility: LogS -3.587 nHRing 3
Solubility: LogP 0.927 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 14 No. of Arom Bond 17
nHA 14 APOL 79.3254
nHD 8 BPOL 41.6506
Medicinal Chemistry Properties
QED 0.176
Synth 4.671
Natural Product Likeliness 1.992
NR-PPAR-gamma 0.908
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.052
Pgp-sub 0.991
HIA 0.918
CACO-2 -6.201
Distribution
MDCK 0.0000277
BBB 0.119
PPB 0.765833
VDSS 0.634
Metabolism
FU 0.198109
CYP1A2-inh 0.019
CYP1A2-sub 0.08
CYP2c19-inh 0.021
CYP2c19-sub 0.1
CYP2c9-inh 0.007
CYP2c9-sub 0.634
CYP2d6-inh 0.016
CYP2d6-sub 0.192
CYP3a4-inh 0.016
CYP3a4-sub 0.018
Excretion
CL 1.257
T12 0.367
Toxicity
hERG 0.164
Ames 0.713
ROA 0.032
SkinSen 0.162
Carcinogencity 0.067
EI 0.016
Respiratory 0.075
NR-Aromatase 0.905
Antiviral Prediction
Antiviral Yes
Prediction 0.876075
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A database of all the medicinal plants having PAN India presence.
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