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

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Chemoinformaics analysis of gamma-Sanshool


Physiochemical Properties
Molecular Weight 273.42 nRot 9
Heavy Atom Molecular Weight 246.204 nRig 6
Exact Molecular Weight 273.209 nRing 0
Solubility: LogS -3.121 nHRing 0
Solubility: LogP 2.792 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 49.9654
nHD 1 BPOL 28.5246
Medicinal Chemistry Properties
QED 0.622
Synth 3.248
Natural Product Likeliness 0.91
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.426
Distribution
MDCK 0.0000341
BBB 0.603
PPB 0.953381
VDSS 1.204
Metabolism
FU 0.0464822
CYP1A2-inh 0.869
CYP1A2-sub 0.292
CYP2c19-inh 0.783
CYP2c19-sub 0.677
CYP2c9-inh 0.532
CYP2c9-sub 0.94
CYP2d6-inh 0.757
CYP2d6-sub 0.897
CYP3a4-inh 0.783
CYP3a4-sub 0.153
Excretion
CL 7.635
T12 0.7
Toxicity
hERG 0.725
Ames 0.491
ROA 0.884
SkinSen 0.971
Carcinogencity 0.53
EI 0.407
Respiratory 0.963
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.784756
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A database of all the medicinal plants having PAN India presence.
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