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

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Chemoinformaics analysis of THONNINGIANIN-A


Physiochemical Properties
Molecular Weight 874.713 nRot 8
Heavy Atom Molecular Weight 840.441 nRig 48
Exact Molecular Weight 874.159 nRing 7
Solubility: LogS -3.515 nHRing 2
Solubility: LogP 3.933 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 97 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 63 No. of Aromatic Carbocycles 5
nHetero 21 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 42 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 30
No. of Oxygen atom 21 No. of Arom Bond 30
nHA 21 APOL 109.653
nHD 12 BPOL 46.261
Medicinal Chemistry Properties
QED 0.046
Synth 5.52
Natural Product Likeliness 1.326
NR-PPAR-gamma 0.822
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.413
Pgp-sub 0
HIA 0.999
CACO-2 -7.013
Distribution
MDCK 0.000005
BBB 0
PPB 0.948463
VDSS 0.248
Metabolism
FU 0.0980585
CYP1A2-inh 0.293
CYP1A2-sub 0.009
CYP2c19-inh 0.056
CYP2c19-sub 0.024
CYP2c9-inh 0.401
CYP2c9-sub 0.031
CYP2d6-inh 0.025
CYP2d6-sub 0.107
CYP3a4-inh 0.038
CYP3a4-sub 0.019
Excretion
CL 10.122
T12 0.952
Toxicity
hERG 0.022
Ames 0.208
ROA 0.004
SkinSen 0.956
Carcinogencity 0.037
EI 0.911
Respiratory 0.002
NR-Aromatase 0.394
Antiviral Prediction
Antiviral Yes
Prediction 0.787063
OSADHI

A database of all the medicinal plants having PAN India presence.
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