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

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Chemoinformaics analysis of GLYOXAL


Physiochemical Properties
Molecular Weight 58.036 nRot 1
Heavy Atom Molecular Weight 56.02 nRig 2
Exact Molecular Weight 58.0055 nRing 0
Solubility: LogS 0.489 nHRing 0
Solubility: LogP -0.714 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 6 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 4 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 2 No. of Saturated Hetero Cycles 0
No. of Carbon atom 2 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 6.27759
nHD 0 BPOL 3.74241
Medicinal Chemistry Properties
QED 0.297
Synth 3.181
Natural Product Likeliness 0.793
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.016
CACO-2 -4.402
Distribution
MDCK 0.00243743
BBB 0.998
PPB 0.20655
VDSS 1.036
Metabolism
FU 0.820693
CYP1A2-inh 0.063
CYP1A2-sub 0.169
CYP2c19-inh 0.024
CYP2c19-sub 0.088
CYP2c9-inh 0.009
CYP2c9-sub 0.348
CYP2d6-inh 0.003
CYP2d6-sub 0.37
CYP3a4-inh 0.005
CYP3a4-sub 0.105
Excretion
CL 4.471
T12 0.836
Toxicity
hERG 0.007
Ames 0.966
ROA 0.949
SkinSen 0.946
Carcinogencity 0.906
EI 0.991
Respiratory 0.946
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.917667
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A database of all the medicinal plants having PAN India presence.
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