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

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Chemoinformaics analysis of Kanugin


Physiochemical Properties
Molecular Weight 356.33 nRot 4
Heavy Atom Molecular Weight 340.202 nRig 22
Exact Molecular Weight 356.09 nRing 4
Solubility: LogS -5.225 nHRing 2
Solubility: LogP 3.521 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 48.0127
nHD 0 BPOL 27.3353
Medicinal Chemistry Properties
QED 0.71
Synth 2.382
Natural Product Likeliness 0.767
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 1
Pgp-sub 0
HIA 0.003
CACO-2 -4.672
Distribution
MDCK 0.0000555
BBB 0.077
PPB 0.821596
VDSS 0.923
Metabolism
FU 0.130614
CYP1A2-inh 0.919
CYP1A2-sub 0.946
CYP2c19-inh 0.956
CYP2c19-sub 0.534
CYP2c9-inh 0.815
CYP2c9-sub 0.933
CYP2d6-inh 0.817
CYP2d6-sub 0.932
CYP3a4-inh 0.959
CYP3a4-sub 0.307
Excretion
CL 7.089
T12 0.313
Toxicity
hERG 0.038
Ames 0.488
ROA 0.032
SkinSen 0.161
Carcinogencity 0.841
EI 0.106
Respiratory 0.311
NR-Aromatase 0.715
Antiviral Prediction
Antiviral Yes
Prediction 0.817191
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A database of all the medicinal plants having PAN India presence.
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