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

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Chemoinformaics analysis of arjunic-acid


Physiochemical Properties
Molecular Weight 544.952 nRot 20
Heavy Atom Molecular Weight 480.44 nRig 33
Exact Molecular Weight 544.501 nRing 0
Solubility: LogS -4.76 nHRing 0
Solubility: LogP 1.791 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 104 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 0
No. of Carbon atom 40 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 109.475
nHD 0 BPOL 64.2052
Medicinal Chemistry Properties
QED 0.033
Synth 6.062
Natural Product Likeliness 1.127
NR-PPAR-gamma 0.842
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.006
Pgp-sub 0.044
HIA 0.966
CACO-2 -6.679
Distribution
MDCK 0.00000466
BBB 0.026
PPB 0.906857
VDSS 0.473
Metabolism
FU 0.0780185
CYP1A2-inh 0.033
CYP1A2-sub 0.102
CYP2c19-inh 0.134
CYP2c19-sub 0.051
CYP2c9-inh 0.621
CYP2c9-sub 0.602
CYP2d6-inh 0.027
CYP2d6-sub 0.208
CYP3a4-inh 0.133
CYP3a4-sub 0.632
Excretion
CL 4.917
T12 0.894
Toxicity
hERG 0.069
Ames 0.334
ROA 0.133
SkinSen 0.94
Carcinogencity 0.014
EI 0.175
Respiratory 0.022
NR-Aromatase 0.798
Antiviral Prediction
Antiviral No
Prediction 0.615661
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A database of all the medicinal plants having PAN India presence.
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