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

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Chemoinformaics analysis of Abrusin


Physiochemical Properties
Molecular Weight 476.434 nRot 5
Heavy Atom Molecular Weight 452.242 nRig 24
Exact Molecular Weight 476.132 nRing 4
Solubility: LogS -3.664 nHRing 2
Solubility: LogP 0.805 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 11 APOL 63.235
nHD 6 BPOL 31.889
Medicinal Chemistry Properties
QED 0.3
Synth 4.052
Natural Product Likeliness 1.833
NR-PPAR-gamma 0.938
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.886
HIA 0.78
CACO-2 -5.773
Distribution
MDCK 0.0000295
BBB 0.109
PPB 0.77611
VDSS 1.119
Metabolism
FU 0.173302
CYP1A2-inh 0.026
CYP1A2-sub 0.335
CYP2c19-inh 0.012
CYP2c19-sub 0.171
CYP2c9-inh 0.006
CYP2c9-sub 0.668
CYP2d6-inh 0.006
CYP2d6-sub 0.195
CYP3a4-inh 0.038
CYP3a4-sub 0.038
Excretion
CL 3.242
T12 0.419
Toxicity
hERG 0.056
Ames 0.698
ROA 0.209
SkinSen 0.045
Carcinogencity 0.045
EI 0.008
Respiratory 0.027
NR-Aromatase 0.932
Antiviral Prediction
Antiviral Yes
Prediction 0.819407
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A database of all the medicinal plants having PAN India presence.
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