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

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Chemoinformaics analysis of Glucovanillin


Physiochemical Properties
Molecular Weight 314.29 nRot 5
Heavy Atom Molecular Weight 296.146 nRig 13
Exact Molecular Weight 314.1 nRing 2
Solubility: LogS -1.462 nHRing 1
Solubility: LogP -0.762 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 8 APOL 41.7983
nHD 4 BPOL 24.1337
Medicinal Chemistry Properties
QED 0.493
Synth 3.477
Natural Product Likeliness 1.709
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.099
HIA 0.866
CACO-2 -5.668
Distribution
MDCK 0.000248287
BBB 0.718
PPB 0.307557
VDSS 0.39
Metabolism
FU 0.568145
CYP1A2-inh 0.029
CYP1A2-sub 0.071
CYP2c19-inh 0.012
CYP2c19-sub 0.555
CYP2c9-inh 0.001
CYP2c9-sub 0.358
CYP2d6-inh 0.002
CYP2d6-sub 0.222
CYP3a4-inh 0.006
CYP3a4-sub 0.03
Excretion
CL 2.296
T12 0.561
Toxicity
hERG 0.044
Ames 0.083
ROA 0.017
SkinSen 0.031
Carcinogencity 0.044
EI 0.017
Respiratory 0.068
NR-Aromatase 0.023
Antiviral Prediction
Antiviral Yes
Prediction 0.734812
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