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

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Chemoinformaics analysis of Insularine


Physiochemical Properties
Molecular Weight 620.746 nRot 3
Heavy Atom Molecular Weight 580.426 nRig 45
Exact Molecular Weight 620.289 nRing 11
Solubility: LogS -5.083 nHRing 7
Solubility: LogP 5.923 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 86 No. of Aliphatic Hetero Cycles 7
No. of Heavy Atom 46 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 38 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 6 No. of Arom Bond 24
nHA 8 APOL 97.1437
nHD 0 BPOL 53.9643
Medicinal Chemistry Properties
QED 0.242
Synth 5.88
Natural Product Likeliness 1.499
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.487
HIA 0.016
CACO-2 -5.447
Distribution
MDCK 0.000021
BBB 0.158
PPB 0.725076
VDSS 0.919
Metabolism
FU 0.141626
CYP1A2-inh 0.042
CYP1A2-sub 0.961
CYP2c19-inh 0.056
CYP2c19-sub 0.978
CYP2c9-inh 0.032
CYP2c9-sub 0.552
CYP2d6-inh 0.007
CYP2d6-sub 0.953
CYP3a4-inh 0.062
CYP3a4-sub 0.96
Excretion
CL 7.886
T12 0.148
Toxicity
hERG 0.972
Ames 0.097
ROA 0.156
SkinSen 0.786
Carcinogencity 0.035
EI 0.003
Respiratory 0.484
NR-Aromatase 0.374
Antiviral Prediction
Antiviral Yes
Prediction 0.778046
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A database of all the medicinal plants having PAN India presence.
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