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

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Chemoinformaics analysis of PROLINE-BETAINE


Physiochemical Properties
Molecular Weight 143.186 nRot 1
Heavy Atom Molecular Weight 130.082 nRig 6
Exact Molecular Weight 143.095 nRing 1
Solubility: LogS -0.123 nHRing 1
Solubility: LogP -2.711 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 1
No. of Carbon atom 7 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 23.0623
nHD 0 BPOL 17.0577
Medicinal Chemistry Properties
QED 0.441
Synth 4.52
Natural Product Likeliness 1.355
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.143
HIA 0.965
CACO-2 -5.596
Distribution
MDCK 0.000158179
BBB 0.287
PPB 0.113729
VDSS 0.75
Metabolism
FU 0.923602
CYP1A2-inh 0.008
CYP1A2-sub 0.578
CYP2c19-inh 0.014
CYP2c19-sub 0.052
CYP2c9-inh 0.007
CYP2c9-sub 0.451
CYP2d6-inh 0.001
CYP2d6-sub 0.41
CYP3a4-inh 0.004
CYP3a4-sub 0.019
Excretion
CL 2.491
T12 0.916
Toxicity
hERG 0.005
Ames 0.004
ROA 0.033
SkinSen 0.086
Carcinogencity 0.017
EI 0.387
Respiratory 0.307
NR-Aromatase 0.002
Antiviral Prediction
Antiviral No
Prediction 0.945685
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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