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

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Chemoinformaics analysis of KAEMPFERID


Physiochemical Properties
Molecular Weight 516.815 nRot 8
Heavy Atom Molecular Weight 480.527 nRig 18
Exact Molecular Weight 516.182 nRing 3
Solubility: LogS -8.231 nHRing 1
Solubility: LogP 7.009 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 70 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 87.1565
nHD 0 BPOL 91.9835
Medicinal Chemistry Properties
QED 0.297
Synth 3.123
Natural Product Likeliness 0.39
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.998
Pgp-sub 0.002
HIA 0.731
CACO-2 -4.695
Distribution
MDCK 0.000028
BBB 0.001
PPB 0.987434
VDSS 4.89
Metabolism
FU 0.0582244
CYP1A2-inh 0.672
CYP1A2-sub 0.989
CYP2c19-inh 0.525
CYP2c19-sub 0.687
CYP2c9-inh 0.861
CYP2c9-sub 0.951
CYP2d6-inh 0.02
CYP2d6-sub 0.867
CYP3a4-inh 0.462
CYP3a4-sub 0.441
Excretion
CL 2.579
T12 0.112
Toxicity
hERG 0.036
Ames 0.056
ROA 0
SkinSen 0.925
Carcinogencity 0.024
EI 0.841
Respiratory 0.216
NR-Aromatase 0.853
Antiviral Prediction
Antiviral Yes
Prediction 0.887439
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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