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

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Chemoinformaics analysis of BETA-MANGOSTIN


Physiochemical Properties
Molecular Weight 424.493 nRot 6
Heavy Atom Molecular Weight 396.269 nRig 19
Exact Molecular Weight 424.189 nRing 3
Solubility: LogS -3.241 nHRing 1
Solubility: LogP 6.461 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 6 No. of Arom Bond 16
nHA 6 APOL 65.2322
nHD 2 BPOL 34.1658
Medicinal Chemistry Properties
QED 0.407
Synth 3.118
Natural Product Likeliness 1.86
NR-PPAR-gamma 0.948
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.917
Pgp-sub 0.78
HIA 0.27
CACO-2 -4.772
Distribution
MDCK 0.0000114
BBB 0.005
PPB 0.745202
VDSS 0.954
Metabolism
FU 0.230426
CYP1A2-inh 0.323
CYP1A2-sub 0.841
CYP2c19-inh 0.88
CYP2c19-sub 0.209
CYP2c9-inh 0.877
CYP2c9-sub 0.94
CYP2d6-inh 0.33
CYP2d6-sub 0.355
CYP3a4-inh 0.215
CYP3a4-sub 0.119
Excretion
CL 6.153
T12 0.196
Toxicity
hERG 0.015
Ames 0.314
ROA 0.241
SkinSen 0.845
Carcinogencity 0.089
EI 0.362
Respiratory 0.572
NR-Aromatase 0.82
Antiviral Prediction
Antiviral Yes
Prediction 0.599411
OSADHI

A database of all the medicinal plants having PAN India presence.
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