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

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Chemoinformaics analysis of Aegeline


Physiochemical Properties
Molecular Weight 297.354 nRot 6
Heavy Atom Molecular Weight 278.202 nRig 14
Exact Molecular Weight 297.137 nRing 2
Solubility: LogS -3.25 nHRing 0
Solubility: LogP 2.638 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 46.2351
nHD 2 BPOL 22.2349
Medicinal Chemistry Properties
QED 0.806
Synth 2.279
Natural Product Likeliness -0.152
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.155
Pgp-sub 0.029
HIA 0.192
CACO-2 -4.864
Distribution
MDCK 0.0000138
BBB 0.795
PPB 0.957385
VDSS 1.119
Metabolism
FU 0.0152863
CYP1A2-inh 0.542
CYP1A2-sub 0.234
CYP2c19-inh 0.803
CYP2c19-sub 0.804
CYP2c9-inh 0.681
CYP2c9-sub 0.924
CYP2d6-inh 0.13
CYP2d6-sub 0.901
CYP3a4-inh 0.117
CYP3a4-sub 0.36
Excretion
CL 7.94
T12 0.597
Toxicity
hERG 0.415
Ames 0.211
ROA 0.02
SkinSen 0.884
Carcinogencity 0.089
EI 0.083
Respiratory 0.574
NR-Aromatase 0.009
Antiviral Prediction
Antiviral No
Prediction 0.598937
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A database of all the medicinal plants having PAN India presence.
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