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

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Chemoinformaics analysis of BETAGARIN


Physiochemical Properties
Molecular Weight 328.32 nRot 3
Heavy Atom Molecular Weight 312.192 nRig 22
Exact Molecular Weight 328.095 nRing 4
Solubility: LogS -4.444 nHRing 2
Solubility: LogP 2.559 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 45.5407
nHD 0 BPOL 25.5993
Medicinal Chemistry Properties
QED 0.862
Synth 2.961
Natural Product Likeliness 1.409
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.866
Pgp-sub 0
HIA 0.003
CACO-2 -4.653
Distribution
MDCK 0.0000334
BBB 0.287
PPB 0.928873
VDSS 0.669
Metabolism
FU 0.0506627
CYP1A2-inh 0.801
CYP1A2-sub 0.887
CYP2c19-inh 0.976
CYP2c19-sub 0.855
CYP2c9-inh 0.91
CYP2c9-sub 0.893
CYP2d6-inh 0.857
CYP2d6-sub 0.876
CYP3a4-inh 0.958
CYP3a4-sub 0.713
Excretion
CL 9.636
T12 0.185
Toxicity
hERG 0.069
Ames 0.468
ROA 0.394
SkinSen 0.177
Carcinogencity 0.911
EI 0.336
Respiratory 0.865
NR-Aromatase 0.15
Antiviral Prediction
Antiviral Yes
Prediction 0.854588
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A database of all the medicinal plants having PAN India presence.
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