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

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Chemoinformaics analysis of ELLAGITANNIN


Physiochemical Properties
Molecular Weight 992.713 nRot 4
Heavy Atom Molecular Weight 960.457 nRig 60
Exact Molecular Weight 992.113 nRing 9
Solubility: LogS -2.014 nHRing 4
Solubility: LogP 1.473 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 103 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 71 No. of Aromatic Carbocycles 4
nHetero 27 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 44 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 27 No. of Arom Bond 24
nHA 27 APOL 116.471
nHD 13 BPOL 50.3306
Medicinal Chemistry Properties
QED 0.072
Synth 7.568
Natural Product Likeliness 1.529
NR-PPAR-gamma 0.255
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.676
Pgp-sub 0.008
HIA 0.999
CACO-2 -7.03
Distribution
MDCK 0.0000175
BBB 0.001
PPB 0.85674
VDSS 0.483
Metabolism
FU 0.444731
CYP1A2-inh 0.007
CYP1A2-sub 0.014
CYP2c19-inh 0.01
CYP2c19-sub 0.025
CYP2c9-inh 0.468
CYP2c9-sub 0.025
CYP2d6-inh 0.001
CYP2d6-sub 0.059
CYP3a4-inh 0.028
CYP3a4-sub 0.039
Excretion
CL 5.282
T12 0.735
Toxicity
hERG 0.002
Ames 0.099
ROA 0.01
SkinSen 0.896
Carcinogencity 0.012
EI 0.885
Respiratory 0.002
NR-Aromatase 0.308
Antiviral Prediction
Antiviral Yes
Prediction 0.80914
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A database of all the medicinal plants having PAN India presence.
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