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

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Chemoinformaics analysis of Isoirigenin


Physiochemical Properties
Molecular Weight 360.318 nRot 4
Heavy Atom Molecular Weight 344.19 nRig 18
Exact Molecular Weight 360.085 nRing 3
Solubility: LogS -3.779 nHRing 1
Solubility: LogP 2.304 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 8 No. of Arom Bond 17
nHA 8 APOL 47.1447
nHD 3 BPOL 23.8633
Medicinal Chemistry Properties
QED 0.65
Synth 2.72
Natural Product Likeliness 1.428
NR-PPAR-gamma 0.89
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.161
Pgp-sub 0.039
HIA 0.064
CACO-2 -5.051
Distribution
MDCK 0.0000125
BBB 0.006
PPB 0.895718
VDSS 0.695
Metabolism
FU 0.16383
CYP1A2-inh 0.798
CYP1A2-sub 0.959
CYP2c19-inh 0.103
CYP2c19-sub 0.061
CYP2c9-inh 0.647
CYP2c9-sub 0.793
CYP2d6-inh 0.333
CYP2d6-sub 0.308
CYP3a4-inh 0.356
CYP3a4-sub 0.165
Excretion
CL 6.942
T12 0.849
Toxicity
hERG 0.083
Ames 0.214
ROA 0.419
SkinSen 0.894
Carcinogencity 0.036
EI 0.852
Respiratory 0.229
NR-Aromatase 0.808
Antiviral Prediction
Antiviral Yes
Prediction 0.869005
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A database of all the medicinal plants having PAN India presence.
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