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

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Chemoinformaics analysis of AGLALACTONE


Physiochemical Properties
Molecular Weight 314.293 nRot 3
Heavy Atom Molecular Weight 300.181 nRig 20
Exact Molecular Weight 314.079 nRing 4
Solubility: LogS -4.668 nHRing 2
Solubility: LogP 3.8 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 42.5371
nHD 0 BPOL 23.5929
Medicinal Chemistry Properties
QED 0.797
Synth 2.574
Natural Product Likeliness 0.813
NR-PPAR-gamma 0.66
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.989
Pgp-sub 0
HIA 0.004
CACO-2 -4.677
Distribution
MDCK 0.000027
BBB 0.026
PPB 0.953492
VDSS 0.602
Metabolism
FU 0.0632291
CYP1A2-inh 0.963
CYP1A2-sub 0.63
CYP2c19-inh 0.928
CYP2c19-sub 0.132
CYP2c9-inh 0.834
CYP2c9-sub 0.925
CYP2d6-inh 0.677
CYP2d6-sub 0.924
CYP3a4-inh 0.694
CYP3a4-sub 0.245
Excretion
CL 13.498
T12 0.191
Toxicity
hERG 0.016
Ames 0.165
ROA 0.044
SkinSen 0.089
Carcinogencity 0.828
EI 0.135
Respiratory 0.483
NR-Aromatase 0.658
Antiviral Prediction
Antiviral Yes
Prediction 0.875954
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A database of all the medicinal plants having PAN India presence.
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