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

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Chemoinformaics analysis of Aloesin


Physiochemical Properties
Molecular Weight 394.376 nRot 4
Heavy Atom Molecular Weight 372.2 nRig 19
Exact Molecular Weight 394.126 nRing 3
Solubility: LogS -1.987 nHRing 2
Solubility: LogP -0.598 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 9 No. of Arom Bond 11
nHA 9 APOL 53.6174
nHD 5 BPOL 27.2786
Medicinal Chemistry Properties
QED 0.459
Synth 4.124
Natural Product Likeliness 2.1
NR-PPAR-gamma 0.498
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.995
HIA 0.839
CACO-2 -5.569
Distribution
MDCK 0.0000956
BBB 0.32
PPB 0.740739
VDSS 0.991
Metabolism
FU 0.365625
CYP1A2-inh 0.016
CYP1A2-sub 0.101
CYP2c19-inh 0.009
CYP2c19-sub 0.488
CYP2c9-inh 0.001
CYP2c9-sub 0.778
CYP2d6-inh 0.001
CYP2d6-sub 0.185
CYP3a4-inh 0.01
CYP3a4-sub 0.076
Excretion
CL 1.754
T12 0.514
Toxicity
hERG 0.012
Ames 0.714
ROA 0.435
SkinSen 0.073
Carcinogencity 0.021
EI 0.007
Respiratory 0.028
NR-Aromatase 0.877
Antiviral Prediction
Antiviral Yes
Prediction 0.725979
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A database of all the medicinal plants having PAN India presence.
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