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

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Chemoinformaics analysis of FEBRININ B


Physiochemical Properties
Molecular Weight 724.756 nRot 7
Heavy Atom Molecular Weight 680.404 nRig 39
Exact Molecular Weight 724.273 nRing 8
Solubility: LogS -4.884 nHRing 4
Solubility: LogP 3.527 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 96 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 52 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 2
No. of Carbon atom 38 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 14 No. of Arom Bond 5
nHA 14 APOL 104.027
nHD 0 BPOL 64.1051
Medicinal Chemistry Properties
QED 0.221
Synth 7.814
Natural Product Likeliness 2.523
NR-PPAR-gamma 0.669
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.056
HIA 0.253
CACO-2 -5.28
Distribution
MDCK 0.0000253
BBB 0.952
PPB 0.796334
VDSS 1.906
Metabolism
FU 0.101593
CYP1A2-inh 0.002
CYP1A2-sub 0.995
CYP2c19-inh 0.771
CYP2c19-sub 0.601
CYP2c9-inh 0.942
CYP2c9-sub 0.004
CYP2d6-inh 0.004
CYP2d6-sub 0.025
CYP3a4-inh 0.929
CYP3a4-sub 0.949
Excretion
CL 3.974
T12 0.02
Toxicity
hERG 0.153
Ames 0.794
ROA 0.999
SkinSen 0.029
Carcinogencity 0.974
EI 0.026
Respiratory 0.978
NR-Aromatase 0.542
Antiviral Prediction
Antiviral Yes
Prediction 0.90145
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A database of all the medicinal plants having PAN India presence.
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