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

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Chemoinformaics analysis of Isoglycyrol


Physiochemical Properties
Molecular Weight 366.369 nRot 1
Heavy Atom Molecular Weight 348.225 nRig 26
Exact Molecular Weight 366.11 nRing 5
Solubility: LogS -5.217 nHRing 3
Solubility: LogP 5.232 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 17
No. of Oxygen atom 6 No. of Arom Bond 20
nHA 6 APOL 51.8843
nHD 1 BPOL 25.8697
Medicinal Chemistry Properties
QED 0.499
Synth 3.033
Natural Product Likeliness 1.711
NR-PPAR-gamma 0.956
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.655
Pgp-sub 0.002
HIA 0.014
CACO-2 -4.799
Distribution
MDCK 0.000033
BBB 0.011
PPB 0.905879
VDSS 0.557
Metabolism
FU 0.112565
CYP1A2-inh 0.881
CYP1A2-sub 0.938
CYP2c19-inh 0.876
CYP2c19-sub 0.163
CYP2c9-inh 0.836
CYP2c9-sub 0.948
CYP2d6-inh 0.357
CYP2d6-sub 0.883
CYP3a4-inh 0.328
CYP3a4-sub 0.125
Excretion
CL 4.929
T12 0.178
Toxicity
hERG 0.008
Ames 0.267
ROA 0.539
SkinSen 0.32
Carcinogencity 0.332
EI 0.113
Respiratory 0.213
NR-Aromatase 0.915
Antiviral Prediction
Antiviral Yes
Prediction 0.712787
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A database of all the medicinal plants having PAN India presence.
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