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

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Chemoinformaics analysis of GAMMA-PYRUFURAN


Physiochemical Properties
Molecular Weight 290.271 nRot 3
Heavy Atom Molecular Weight 276.159 nRig 15
Exact Molecular Weight 290.079 nRing 3
Solubility: LogS -3.488 nHRing 1
Solubility: LogP 2.664 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 6 No. of Arom Bond 15
nHA 6 APOL 39.1971
nHD 2 BPOL 20.9889
Medicinal Chemistry Properties
QED 0.771
Synth 2.565
Natural Product Likeliness 1.497
NR-PPAR-gamma 0.852
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.262
Pgp-sub 0.001
HIA 0.03
CACO-2 -4.886
Distribution
MDCK 0.0000239
BBB 0.009
PPB 0.88345
VDSS 0.858
Metabolism
FU 0.211426
CYP1A2-inh 0.94
CYP1A2-sub 0.973
CYP2c19-inh 0.261
CYP2c19-sub 0.635
CYP2c9-inh 0.476
CYP2c9-sub 0.918
CYP2d6-inh 0.407
CYP2d6-sub 0.828
CYP3a4-inh 0.38
CYP3a4-sub 0.369
Excretion
CL 9.918
T12 0.861
Toxicity
hERG 0.042
Ames 0.489
ROA 0.658
SkinSen 0.679
Carcinogencity 0.169
EI 0.825
Respiratory 0.233
NR-Aromatase 0.864
Antiviral Prediction
Antiviral Yes
Prediction 0.734984
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A database of all the medicinal plants having PAN India presence.
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