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

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Chemoinformaics analysis of Zefbetaine


Physiochemical Properties
Molecular Weight 267.284 nRot 1
Heavy Atom Molecular Weight 254.18 nRig 20
Exact Molecular Weight 267.09 nRing 4
Solubility: LogS -4.021 nHRing 2
Solubility: LogP 2.304 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 33 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 3 No. of Arom Bond 15
nHA 4 APOL 38.8943
nHD 1 BPOL 17.3557
Medicinal Chemistry Properties
QED 0.689
Synth 2.738
Natural Product Likeliness 0.55
NR-PPAR-gamma 0.205
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.036
Pgp-sub 0.399
HIA 0.005
CACO-2 -4.827
Distribution
MDCK 0.0000174
BBB 0.673
PPB 0.825519
VDSS 1.64
Metabolism
FU 0.0909177
CYP1A2-inh 0.956
CYP1A2-sub 0.911
CYP2c19-inh 0.796
CYP2c19-sub 0.095
CYP2c9-inh 0.412
CYP2c9-sub 0.89
CYP2d6-inh 0.573
CYP2d6-sub 0.92
CYP3a4-inh 0.831
CYP3a4-sub 0.185
Excretion
CL 6.043
T12 0.413
Toxicity
hERG 0.128
Ames 0.866
ROA 0.136
SkinSen 0.593
Carcinogencity 0.915
EI 0.101
Respiratory 0.747
NR-Aromatase 0.657
Antiviral Prediction
Antiviral Yes
Prediction 0.726159
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A database of all the medicinal plants having PAN India presence.
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