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

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Chemoinformaics analysis of Anethole


Physiochemical Properties
Molecular Weight 148.205 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 148.089 nRing 1
Solubility: LogS -3.558 nHRing 0
Solubility: LogP 3.275 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 25.5035
nHD 0 BPOL 13.7745
Medicinal Chemistry Properties
QED 0.626
Synth 1.653
Natural Product Likeliness 0.354
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.051
Pgp-sub 0.007
HIA 0.005
CACO-2 -4.44
Distribution
MDCK 0.0000216
BBB 0.643
PPB 0.949951
VDSS 2.879
Metabolism
FU 0.052312
CYP1A2-inh 0.973
CYP1A2-sub 0.957
CYP2c19-inh 0.707
CYP2c19-sub 0.832
CYP2c9-inh 0.173
CYP2c9-sub 0.92
CYP2d6-inh 0.442
CYP2d6-sub 0.929
CYP3a4-inh 0.105
CYP3a4-sub 0.556
Excretion
CL 11.146
T12 0.638
Toxicity
hERG 0.095
Ames 0.145
ROA 0.025
SkinSen 0.958
Carcinogencity 0.482
EI 0.991
Respiratory 0.221
NR-Aromatase 0.012
Antiviral Prediction
Antiviral No
Prediction 0.908744
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A database of all the medicinal plants having PAN India presence.
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