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

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Chemoinformaics analysis of Limonin


Physiochemical Properties
Molecular Weight 470.518 nRot 1
Heavy Atom Molecular Weight 440.278 nRig 35
Exact Molecular Weight 470.194 nRing 7
Solubility: LogS -4.694 nHRing 5
Solubility: LogP 2.67 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 64 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 4
No. of Carbon atom 26 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 8 No. of Arom Bond 5
nHA 8 APOL 69.8398
nHD 0 BPOL 41.3802
Medicinal Chemistry Properties
QED 0.455
Synth 6.074
Natural Product Likeliness 3.432
NR-PPAR-gamma 0.889
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.996
Pgp-sub 0
HIA 0.018
CACO-2 -5.306
Distribution
MDCK 0.0000369
BBB 0.988
PPB 0.795984
VDSS 1.556
Metabolism
FU 0.298301
CYP1A2-inh 0.008
CYP1A2-sub 0.456
CYP2c19-inh 0.064
CYP2c19-sub 0.777
CYP2c9-inh 0.083
CYP2c9-sub 0.024
CYP2d6-inh 0.009
CYP2d6-sub 0.174
CYP3a4-inh 0.528
CYP3a4-sub 0.616
Excretion
CL 15.141
T12 0.075
Toxicity
hERG 0.003
Ames 0.056
ROA 0.99
SkinSen 0.026
Carcinogencity 0.739
EI 0.742
Respiratory 0.981
NR-Aromatase 0.794
Antiviral Prediction
Antiviral Yes
Prediction 0.809015
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