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

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Chemoinformaics analysis of GALLOTANNIC-ACID


Physiochemical Properties
Molecular Weight 1701.21 nRot 21
Heavy Atom Molecular Weight 1648.79 nRig 76
Exact Molecular Weight 1700.17 nRing 11
Solubility: LogS 1.308 nHRing 1
Solubility: LogP 3.791 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 10
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 174 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 122 No. of Aromatic Carbocycles 10
nHetero 46 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 1
No. of Carbon atom 76 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 60
No. of Oxygen atom 46 No. of Arom Bond 60
nHA 46 APOL 198.485
nHD 25 BPOL 79.9428
Medicinal Chemistry Properties
QED 0.02
Synth 6.542
Natural Product Likeliness 0.379
NR-PPAR-gamma 0.029
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.532
Pgp-sub 0
HIA 1
CACO-2 -7.722
Distribution
MDCK 0.00000622
BBB 0
PPB 0.97822
VDSS -0.338
Metabolism
FU 0.990055
CYP1A2-inh 0.464
CYP1A2-sub 0
CYP2c19-inh 0.002
CYP2c19-sub 0.002
CYP2c9-inh 0.06
CYP2c9-sub 0.001
CYP2d6-inh 0
CYP2d6-sub 0.013
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL 12.869
T12 0.998
Toxicity
hERG 0.001
Ames 0.007
ROA 0
SkinSen 0.995
Carcinogencity 0.001
EI 0.986
Respiratory 0
NR-Aromatase 0.033
Antiviral Prediction
Antiviral Yes
Prediction 0.698188
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A database of all the medicinal plants having PAN India presence.
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