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

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Chemoinformaics analysis of CHOLINE


Physiochemical Properties
Molecular Weight 104.173 nRot 2
Heavy Atom Molecular Weight 90.061 nRig 0
Exact Molecular Weight 104.107 nRing 0
Solubility: LogS 0.081 nHRing 0
Solubility: LogP -2.296 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 19.5871
nHD 1 BPOL 16.3249
Medicinal Chemistry Properties
QED 0.476
Synth 3.004
Natural Product Likeliness 1.444
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.389
HIA 0.641
CACO-2 -5.641
Distribution
MDCK 0.00035255
BBB 0.255
PPB 0.137768
VDSS 0.771
Metabolism
FU 0.868183
CYP1A2-inh 0.007
CYP1A2-sub 0.704
CYP2c19-inh 0.013
CYP2c19-sub 0.048
CYP2c9-inh 0.001
CYP2c9-sub 0.168
CYP2d6-inh 0
CYP2d6-sub 0.879
CYP3a4-inh 0.003
CYP3a4-sub 0.039
Excretion
CL 5.15
T12 0.935
Toxicity
hERG 0.014
Ames 0.003
ROA 0.078
SkinSen 0.081
Carcinogencity 0.015
EI 0.934
Respiratory 0.728
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.964759
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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