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

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Chemoinformaics analysis of BOSWELLIC-ACID


Physiochemical Properties
Molecular Weight 456.711 nRot 1
Heavy Atom Molecular Weight 408.327 nRig 27
Exact Molecular Weight 456.36 nRing 5
Solubility: LogS -4.09 nHRing 0
Solubility: LogP 5.92 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 84.5121
nHD 2 BPOL 49.0219
Medicinal Chemistry Properties
QED 0.405
Synth 4.779
Natural Product Likeliness 3.192
NR-PPAR-gamma 0.969
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.024
Pgp-sub 0
HIA 0.016
CACO-2 -5.369
Distribution
MDCK 0.0000124
BBB 0.128
PPB 0.963054
VDSS 1.013
Metabolism
FU 0.0241603
CYP1A2-inh 0.004
CYP1A2-sub 0.467
CYP2c19-inh 0.015
CYP2c19-sub 0.96
CYP2c9-inh 0.104
CYP2c9-sub 0.417
CYP2d6-inh 0.008
CYP2d6-sub 0.357
CYP3a4-inh 0.126
CYP3a4-sub 0.359
Excretion
CL 2.348
T12 0.026
Toxicity
hERG 0.002
Ames 0.047
ROA 0.044
SkinSen 0.03
Carcinogencity 0.019
EI 0.67
Respiratory 0.937
NR-Aromatase 0.576
Antiviral Prediction
Antiviral No
Prediction 0.590466
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

  • Molecular Property Diagnostic Suite (MPDS)
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  • Aromatic–Aromatic Interactions Database (A2ID)
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