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

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Chemoinformaics analysis of TANNIN


Physiochemical Properties
Molecular Weight 952.692 nRot 11
Heavy Atom Molecular Weight 920.436 nRig 42
Exact Molecular Weight 952.118 nRing 6
Solubility: LogS -1.447 nHRing 0
Solubility: LogP 1.99 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 100 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 68 No. of Aromatic Carbocycles 5
nHetero 26 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 42 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 30
No. of Oxygen atom 26 No. of Arom Bond 30
nHA 25 APOL 112.329
nHD 15 BPOL 45.9906
Medicinal Chemistry Properties
QED 0.039
Synth 4.508
Natural Product Likeliness 0.748
NR-PPAR-gamma 0.074
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.997
CACO-2 -7.084
Distribution
MDCK 0.00000683
BBB 0.001
PPB 0.850305
VDSS 0.329
Metabolism
FU 0.221594
CYP1A2-inh 0.226
CYP1A2-sub 0.003
CYP2c19-inh 0.006
CYP2c19-sub 0.013
CYP2c9-inh 0.279
CYP2c9-sub 0.006
CYP2d6-inh 0
CYP2d6-sub 0.04
CYP3a4-inh 0.006
CYP3a4-sub 0.015
Excretion
CL 7.614
T12 0.991
Toxicity
hERG 0.005
Ames 0.008
ROA 0
SkinSen 0.963
Carcinogencity 0.001
EI 0.951
Respiratory 0.001
NR-Aromatase 0.208
Antiviral Prediction
Antiviral Yes
Prediction 0.695634
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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