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

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Chemoinformaics analysis of Futoenone


Physiochemical Properties
Molecular Weight 340.375 nRot 2
Heavy Atom Molecular Weight 320.215 nRig 25
Exact Molecular Weight 340.131 nRing 5
Solubility: LogS -4.79 nHRing 2
Solubility: LogP 3.279 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 45 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 50.7459
nHD 0 BPOL 27.8761
Medicinal Chemistry Properties
QED 0.827
Synth 5.483
Natural Product Likeliness 2.209
NR-PPAR-gamma 0.055
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.988
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.707
Distribution
MDCK 0.0000414
BBB 0.036
PPB 0.952572
VDSS 0.774
Metabolism
FU 0.0686383
CYP1A2-inh 0.871
CYP1A2-sub 0.885
CYP2c19-inh 0.966
CYP2c19-sub 0.836
CYP2c9-inh 0.868
CYP2c9-sub 0.298
CYP2d6-inh 0.973
CYP2d6-sub 0.127
CYP3a4-inh 0.969
CYP3a4-sub 0.726
Excretion
CL 15.186
T12 0.172
Toxicity
hERG 0.727
Ames 0.25
ROA 0.323
SkinSen 0.948
Carcinogencity 0.87
EI 0.028
Respiratory 0.961
NR-Aromatase 0.697
Antiviral Prediction
Antiviral Yes
Prediction 0.60391
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A database of all the medicinal plants having PAN India presence.
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