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

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Chemoinformaics analysis of TRIMETHYLAMINE


Physiochemical Properties
Molecular Weight 59.112 nRot 0
Heavy Atom Molecular Weight 50.04 nRig 0
Exact Molecular Weight 59.0735 nRing 0
Solubility: LogS 1.091 nHRing 0
Solubility: LogP 0.194 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 4 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 1 APOL 12.1111
nHD 0 BPOL 10.7389
Medicinal Chemistry Properties
QED 0.384
Synth 1.87
Natural Product Likeliness -0.518
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.129
HIA 0.005
CACO-2 -5.187
Distribution
MDCK 0.0000107
BBB 0.976
PPB 0.106179
VDSS 1.864
Metabolism
FU 0.896619
CYP1A2-inh 0.024
CYP1A2-sub 0.49
CYP2c19-inh 0.017
CYP2c19-sub 0.93
CYP2c9-inh 0.003
CYP2c9-sub 0.333
CYP2d6-inh 0.006
CYP2d6-sub 0.919
CYP3a4-inh 0.001
CYP3a4-sub 0.246
Excretion
CL 8.699
T12 0.514
Toxicity
hERG 0.026
Ames 0.016
ROA 0.935
SkinSen 0.582
Carcinogencity 0.598
EI 0.769
Respiratory 0.947
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.984927
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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