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

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Chemoinformaics analysis of GLUCOVANILLIC-ACID


Physiochemical Properties
Molecular Weight 465.631 nRot 6
Heavy Atom Molecular Weight 422.287 nRig 22
Exact Molecular Weight 465.309 nRing 4
Solubility: LogS -4.749 nHRing 0
Solubility: LogP 1.369 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 76 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 43 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 4
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 5 APOL 78.0041
nHD 5 BPOL 45.4439
Medicinal Chemistry Properties
QED 0.41
Synth 4.608
Natural Product Likeliness 2.23
NR-PPAR-gamma 0.312
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.901
Pgp-sub 0.013
HIA 0.584
CACO-2 -5.333
Distribution
MDCK 0.000101715
BBB 0.764
PPB 0.44026
VDSS 0.412
Metabolism
FU 0.295237
CYP1A2-inh 0.004
CYP1A2-sub 0.141
CYP2c19-inh 0.005
CYP2c19-sub 0.37
CYP2c9-inh 0.024
CYP2c9-sub 0.811
CYP2d6-inh 0.002
CYP2d6-sub 0.183
CYP3a4-inh 0.018
CYP3a4-sub 0.085
Excretion
CL 11.1
T12 0.791
Toxicity
hERG 0.044
Ames 0.01
ROA 0.197
SkinSen 0.14
Carcinogencity 0.018
EI 0.006
Respiratory 0.125
NR-Aromatase 0.003
Antiviral Prediction
Antiviral Yes
Prediction 0.867406
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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