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

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Chemoinformaics analysis of Glycerine


Physiochemical Properties
Molecular Weight 92.094 nRot 2
Heavy Atom Molecular Weight 84.03 nRig 0
Exact Molecular Weight 92.0473 nRing 0
Solubility: LogS 0.661 nHRing 0
Solubility: LogP -1.779 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 12.7503
nHD 3 BPOL 8.02566
Medicinal Chemistry Properties
QED 0.381
Synth 2.426
Natural Product Likeliness 1.055
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.012
HIA 0.66
CACO-2 -5.159
Distribution
MDCK 0.0210286
BBB 0.239
PPB 0.0931568
VDSS 0.64
Metabolism
FU 0.895036
CYP1A2-inh 0.022
CYP1A2-sub 0.058
CYP2c19-inh 0.013
CYP2c19-sub 0.112
CYP2c9-inh 0.002
CYP2c9-sub 0.078
CYP2d6-inh 0.002
CYP2d6-sub 0.149
CYP3a4-inh 0.005
CYP3a4-sub 0.06
Excretion
CL 3.143
T12 0.873
Toxicity
hERG 0.054
Ames 0.044
ROA 0.01
SkinSen 0.11
Carcinogencity 0.035
EI 0.988
Respiratory 0.013
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.956233
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A database of all the medicinal plants having PAN India presence.
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