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

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Chemoinformaics analysis of Flexinine


Physiochemical Properties
Molecular Weight 287.315 nRot 0
Heavy Atom Molecular Weight 270.179 nRig 25
Exact Molecular Weight 287.116 nRing 6
Solubility: LogS -3.98 nHRing 4
Solubility: LogP 1.183 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 2
No. of Carbon atom 16 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 42.3635
nHD 1 BPOL 23.9725
Medicinal Chemistry Properties
QED 0.714
Synth 5.123
Natural Product Likeliness 2.545
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.996
HIA 0.003
CACO-2 -5.298
Distribution
MDCK 0.0000139
BBB 0.99
PPB 0.33905
VDSS 2.751
Metabolism
FU 0.50046
CYP1A2-inh 0.335
CYP1A2-sub 0.44
CYP2c19-inh 0.142
CYP2c19-sub 0.823
CYP2c9-inh 0.023
CYP2c9-sub 0.311
CYP2d6-inh 0.948
CYP2d6-sub 0.807
CYP3a4-inh 0.632
CYP3a4-sub 0.579
Excretion
CL 16.526
T12 0.543
Toxicity
hERG 0.451
Ames 0.111
ROA 0.604
SkinSen 0.099
Carcinogencity 0.804
EI 0.011
Respiratory 0.922
NR-Aromatase 0.043
Antiviral Prediction
Antiviral Yes
Prediction 0.740308
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A database of all the medicinal plants having PAN India presence.
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