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

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Chemoinformaics analysis of THONNINGIANIN-B


Physiochemical Properties
Molecular Weight 722.608 nRot 6
Heavy Atom Molecular Weight 692.368 nRig 41
Exact Molecular Weight 722.148 nRing 6
Solubility: LogS -4.26 nHRing 2
Solubility: LogP 3.441 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 82 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 52 No. of Aromatic Carbocycles 4
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 35 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 17 No. of Arom Bond 24
nHA 17 APOL 92.0878
nHD 10 BPOL 39.6442
Medicinal Chemistry Properties
QED 0.077
Synth 5.145
Natural Product Likeliness 1.445
NR-PPAR-gamma 0.891
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.127
Pgp-sub 0.001
HIA 0.996
CACO-2 -6.825
Distribution
MDCK 0.00000546
BBB 0.001
PPB 0.970659
VDSS 0.387
Metabolism
FU 0.0504538
CYP1A2-inh 0.081
CYP1A2-sub 0.015
CYP2c19-inh 0.032
CYP2c19-sub 0.036
CYP2c9-inh 0.462
CYP2c9-sub 0.059
CYP2d6-inh 0.128
CYP2d6-sub 0.135
CYP3a4-inh 0.072
CYP3a4-sub 0.029
Excretion
CL 8.488
T12 0.904
Toxicity
hERG 0.038
Ames 0.594
ROA 0.008
SkinSen 0.928
Carcinogencity 0.112
EI 0.822
Respiratory 0.006
NR-Aromatase 0.384
Antiviral Prediction
Antiviral Yes
Prediction 0.832449
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A database of all the medicinal plants having PAN India presence.
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