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

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Chemoinformaics analysis of Confusarin


Physiochemical Properties
Molecular Weight 300.31 nRot 3
Heavy Atom Molecular Weight 284.182 nRig 16
Exact Molecular Weight 300.1 nRing 3
Solubility: LogS -3.845 nHRing 0
Solubility: LogP 3.408 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 14
No. of Oxygen atom 5 No. of Arom Bond 16
nHA 5 APOL 43.0687
nHD 2 BPOL 21.2593
Medicinal Chemistry Properties
QED 0.725
Synth 2.422
Natural Product Likeliness 1.333
NR-PPAR-gamma 0.937
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.012
Pgp-sub 0.004
HIA 0.013
CACO-2 -4.953
Distribution
MDCK 0.0000284
BBB 0.026
PPB 0.90452
VDSS 0.473
Metabolism
FU 0.125595
CYP1A2-inh 0.973
CYP1A2-sub 0.964
CYP2c19-inh 0.407
CYP2c19-sub 0.413
CYP2c9-inh 0.481
CYP2c9-sub 0.893
CYP2d6-inh 0.563
CYP2d6-sub 0.873
CYP3a4-inh 0.461
CYP3a4-sub 0.283
Excretion
CL 10.259
T12 0.592
Toxicity
hERG 0.1
Ames 0.689
ROA 0.581
SkinSen 0.944
Carcinogencity 0.466
EI 0.949
Respiratory 0.79
NR-Aromatase 0.637
Antiviral Prediction
Antiviral Yes
Prediction 0.746299
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A database of all the medicinal plants having PAN India presence.
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