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

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Chemoinformaics analysis of Alloxan


Physiochemical Properties
Molecular Weight 142.07 nRot 0
Heavy Atom Molecular Weight 140.054 nRig 10
Exact Molecular Weight 142.001 nRing 1
Solubility: LogS -1.365 nHRing 1
Solubility: LogP -1.16 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 12 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 2 No. of Saturated Hetero Cycles 1
No. of Carbon atom 4 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 13.4216
nHD 2 BPOL 6.61841
Medicinal Chemistry Properties
QED 0.38
Synth 2.545
Natural Product Likeliness 0.016
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.096
HIA 0.013
CACO-2 -5.41
Distribution
MDCK 0.0000174
BBB 0.996
PPB 0.159867
VDSS 0.219
Metabolism
FU 0.729937
CYP1A2-inh 0.06
CYP1A2-sub 0.06
CYP2c19-inh 0.073
CYP2c19-sub 0.06
CYP2c9-inh 0.003
CYP2c9-sub 0.548
CYP2d6-inh 0.001
CYP2d6-sub 0.125
CYP3a4-inh 0.003
CYP3a4-sub 0.044
Excretion
CL 2.171
T12 0.742
Toxicity
hERG 0.033
Ames 0.298
ROA 0.016
SkinSen 0.847
Carcinogencity 0.008
EI 0.859
Respiratory 0.202
NR-Aromatase 0.01
Antiviral Prediction
Antiviral No
Prediction 0.871667
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A database of all the medicinal plants having PAN India presence.
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