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

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Chemoinformaics analysis of Isoperlolyrine


Physiochemical Properties
Molecular Weight 264.284 nRot 2
Heavy Atom Molecular Weight 252.188 nRig 20
Exact Molecular Weight 264.09 nRing 4
Solubility: LogS -3.993 nHRing 3
Solubility: LogP 2.47 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 3
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 18
No. of Oxygen atom 2 No. of Arom Bond 20
nHA 3 APOL 38.5255
nHD 2 BPOL 15.4845
Medicinal Chemistry Properties
QED 0.582
Synth 2.398
Natural Product Likeliness 0.106
NR-PPAR-gamma 0.843
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.111
Pgp-sub 0.004
HIA 0.024
CACO-2 -4.907
Distribution
MDCK 0.0000107
BBB 0.77
PPB 0.921585
VDSS 0.864
Metabolism
FU 0.0807341
CYP1A2-inh 0.995
CYP1A2-sub 0.492
CYP2c19-inh 0.89
CYP2c19-sub 0.09
CYP2c9-inh 0.703
CYP2c9-sub 0.933
CYP2d6-inh 0.827
CYP2d6-sub 0.913
CYP3a4-inh 0.773
CYP3a4-sub 0.254
Excretion
CL 5.13
T12 0.58
Toxicity
hERG 0.046
Ames 0.708
ROA 0.827
SkinSen 0.316
Carcinogencity 0.785
EI 0.798
Respiratory 0.986
NR-Aromatase 0.794
Antiviral Prediction
Antiviral Yes
Prediction 0.623022
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A database of all the medicinal plants having PAN India presence.
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