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

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Chemoinformaics analysis of Tomatine


Physiochemical Properties
Molecular Weight 1034.2 nRot 11
Heavy Atom Molecular Weight 950.536 nRig 54
Exact Molecular Weight 1033.55 nRing 10
Solubility: LogS -2.356 nHRing 6
Solubility: LogP -1.083 No. of Aliphatic Rings 10
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 155 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 72 No. of Aromatic Carbocycles 0
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 83 No. of Saturated Hetero Cycles 6
No. of Carbon atom 50 No. of Saturated Rings 10
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 21 No. of Arom Bond 0
nHA 22 APOL 156.786
nHD 13 BPOL 99.4602
Medicinal Chemistry Properties
QED 0.094
Synth 7.196
Natural Product Likeliness 2.003
NR-PPAR-gamma 0.017
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.65
HIA 1
CACO-2 -6.325
Distribution
MDCK 0.000641432
BBB 0.212
PPB 0.273764
VDSS -0.215
Metabolism
FU 0.253194
CYP1A2-inh 0
CYP1A2-sub 0.059
CYP2c19-inh 0
CYP2c19-sub 0.064
CYP2c9-inh 0
CYP2c9-sub 0.013
CYP2d6-inh 0
CYP2d6-sub 0.064
CYP3a4-inh 0.011
CYP3a4-sub 0.006
Excretion
CL 0.291
T12 0.56
Toxicity
hERG 0.447
Ames 0.095
ROA 0.143
SkinSen 0.752
Carcinogencity 0.256
EI 0.003
Respiratory 0.981
NR-Aromatase 0.012
Antiviral Prediction
Antiviral Yes
Prediction 0.854709
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A database of all the medicinal plants having PAN India presence.
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