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

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Chemoinformaics analysis of GMELOFURAN


Physiochemical Properties
Molecular Weight 246.306 nRot 1
Heavy Atom Molecular Weight 228.162 nRig 16
Exact Molecular Weight 246.126 nRing 3
Solubility: LogS -4.887 nHRing 1
Solubility: LogP 3.217 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 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 5
No. of Oxygen atom 3 No. of Arom Bond 5
nHA 3 APOL 39.4583
nHD 0 BPOL 21.5297
Medicinal Chemistry Properties
QED 0.762
Synth 4.315
Natural Product Likeliness 2.142
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.076
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.62
Distribution
MDCK 0.0000228
BBB 0.392
PPB 0.954635
VDSS 1.702
Metabolism
FU 0.0573611
CYP1A2-inh 0.401
CYP1A2-sub 0.689
CYP2c19-inh 0.713
CYP2c19-sub 0.573
CYP2c9-inh 0.843
CYP2c9-sub 0.166
CYP2d6-inh 0.07
CYP2d6-sub 0.519
CYP3a4-inh 0.429
CYP3a4-sub 0.414
Excretion
CL 8.647
T12 0.122
Toxicity
hERG 0.013
Ames 0.025
ROA 0.864
SkinSen 0.044
Carcinogencity 0.784
EI 0.052
Respiratory 0.944
NR-Aromatase 0.022
Antiviral Prediction
Antiviral Yes
Prediction 0.682642
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A database of all the medicinal plants having PAN India presence.
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