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

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Chemoinformaics analysis of tannins


Physiochemical Properties
Molecular Weight 136.238 nRot 3
Heavy Atom Molecular Weight 120.11 nRig 42
Exact Molecular Weight 136.125 nRing 0
Solubility: LogS -4.545 nHRing 0
Solubility: LogP 5.795 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 27.3687
nHD 0 BPOL 16.0513
Medicinal Chemistry Properties
QED 0.271
Synth 5.778
Natural Product Likeliness 1.866
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.055
HIA 0.006
CACO-2 -5.654
Distribution
MDCK 0.000022
BBB 0.144
PPB 0.828689
VDSS 1.038
Metabolism
FU 0.122432
CYP1A2-inh 0.062
CYP1A2-sub 0.967
CYP2c19-inh 0.063
CYP2c19-sub 0.974
CYP2c9-inh 0.029
CYP2c9-sub 0.576
CYP2d6-inh 0.024
CYP2d6-sub 0.959
CYP3a4-inh 0.07
CYP3a4-sub 0.956
Excretion
CL 9.363
T12 0.25
Toxicity
hERG 0.977
Ames 0.091
ROA 0.198
SkinSen 0.861
Carcinogencity 0.038
EI 0.004
Respiratory 0.504
NR-Aromatase 0.501
Antiviral Prediction
Antiviral No
Prediction 0.944956
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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