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

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Chemoinformaics analysis of Trigonelline


Physiochemical Properties
Molecular Weight 137.138 nRot 1
Heavy Atom Molecular Weight 130.082 nRig 7
Exact Molecular Weight 137.048 nRing 1
Solubility: LogS 0.568 nHRing 1
Solubility: LogP -1.936 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 19.0616
nHD 0 BPOL 10.4684
Medicinal Chemistry Properties
QED 0.46
Synth 3.449
Natural Product Likeliness 0.081
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.996
HIA 0.947
CACO-2 -5.222
Distribution
MDCK 0.000033
BBB 0.524
PPB 0.0895804
VDSS 0.688
Metabolism
FU 0.95795
CYP1A2-inh 0.026
CYP1A2-sub 0.72
CYP2c19-inh 0.016
CYP2c19-sub 0.114
CYP2c9-inh 0.005
CYP2c9-sub 0.05
CYP2d6-inh 0.017
CYP2d6-sub 0.078
CYP3a4-inh 0.004
CYP3a4-sub 0.079
Excretion
CL 3.669
T12 0.872
Toxicity
hERG 0.015
Ames 0.006
ROA 0.197
SkinSen 0.199
Carcinogencity 0.606
EI 0.993
Respiratory 0.102
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.878946
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A database of all the medicinal plants having PAN India presence.
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