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

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Chemoinformaics analysis of Shogaol


Physiochemical Properties
Molecular Weight 276.376 nRot 9
Heavy Atom Molecular Weight 252.184 nRig 8
Exact Molecular Weight 276.173 nRing 1
Solubility: LogS -3.633 nHRing 0
Solubility: LogP 3.609 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 46.799
nHD 1 BPOL 26.681
Medicinal Chemistry Properties
QED 0.547
Synth 2.332
Natural Product Likeliness 1.549
NR-PPAR-gamma 0.881
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.574
Pgp-sub 0.01
HIA 0.009
CACO-2 -4.59
Distribution
MDCK 0.0000257
BBB 0.287
PPB 0.963543
VDSS 0.943
Metabolism
FU 0.0251747
CYP1A2-inh 0.95
CYP1A2-sub 0.891
CYP2c19-inh 0.896
CYP2c19-sub 0.395
CYP2c9-inh 0.787
CYP2c9-sub 0.938
CYP2d6-inh 0.763
CYP2d6-sub 0.917
CYP3a4-inh 0.724
CYP3a4-sub 0.186
Excretion
CL 13.47
T12 0.921
Toxicity
hERG 0.036
Ames 0.052
ROA 0.03
SkinSen 0.481
Carcinogencity 0.682
EI 0.937
Respiratory 0.273
NR-Aromatase 0.063
Antiviral Prediction
Antiviral Yes
Prediction 0.770038
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A database of all the medicinal plants having PAN India presence.
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