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

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Chemoinformaics analysis of DAG-diacylglycerol


Physiochemical Properties
Molecular Weight 594.962 nRot 33
Heavy Atom Molecular Weight 524.402 nRig 3
Exact Molecular Weight 594.522 nRing 0
Solubility: LogS -6.912 nHRing 0
Solubility: LogP 11.909 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 112 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 42 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 0
No. of Carbon atom 37 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 112.476
nHD 1 BPOL 75.4325
Medicinal Chemistry Properties
QED 0.046
Synth 3.07
Natural Product Likeliness 0.744
NR-PPAR-gamma 0.391
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.052
HIA 0.004
CACO-2 -5.075
Distribution
MDCK 0.00000669
BBB 0.003
PPB 1.00137
VDSS 2.445
Metabolism
FU 0.0125851
CYP1A2-inh 0.042
CYP1A2-sub 0.121
CYP2c19-inh 0.103
CYP2c19-sub 0.034
CYP2c9-inh 0.04
CYP2c9-sub 0.983
CYP2d6-inh 0.131
CYP2d6-sub 0.013
CYP3a4-inh 0.266
CYP3a4-sub 0.02
Excretion
CL 5.036
T12 0.094
Toxicity
hERG 0.327
Ames 0.003
ROA 0.003
SkinSen 0.986
Carcinogencity 0.064
EI 0.138
Respiratory 0.296
NR-Aromatase 0.162
Antiviral Prediction
Antiviral No
Prediction 0.617946
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A database of all the medicinal plants having PAN India presence.
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