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

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Chemoinformaics analysis of Anisotine


Physiochemical Properties
Molecular Weight 349.39 nRot 3
Heavy Atom Molecular Weight 330.238 nRig 23
Exact Molecular Weight 349.143 nRing 4
Solubility: LogS -4.965 nHRing 2
Solubility: LogP 3.121 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 16
No. of Oxygen atom 3 No. of Arom Bond 17
nHA 6 APOL 51.7751
nHD 1 BPOL 25.9529
Medicinal Chemistry Properties
QED 0.736
Synth 2.878
Natural Product Likeliness -0.142
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.365
Pgp-sub 0.067
HIA 0.004
CACO-2 -4.866
Distribution
MDCK 0.000015
BBB 0.61
PPB 0.94599
VDSS 0.787
Metabolism
FU 0.0690079
CYP1A2-inh 0.84
CYP1A2-sub 0.942
CYP2c19-inh 0.944
CYP2c19-sub 0.71
CYP2c9-inh 0.921
CYP2c9-sub 0.738
CYP2d6-inh 0.363
CYP2d6-sub 0.794
CYP3a4-inh 0.898
CYP3a4-sub 0.805
Excretion
CL 5.618
T12 0.111
Toxicity
hERG 0.208
Ames 0.811
ROA 0.106
SkinSen 0.095
Carcinogencity 0.956
EI 0.039
Respiratory 0.302
NR-Aromatase 0.035
Antiviral Prediction
Antiviral Yes
Prediction 0.933463
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A database of all the medicinal plants having PAN India presence.
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