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

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Chemoinformaics analysis of Limoniside


Physiochemical Properties
Molecular Weight 480.466 nRot 7
Heavy Atom Molecular Weight 452.242 nRig 23
Exact Molecular Weight 480.163 nRing 4
Solubility: LogS -1.94 nHRing 2
Solubility: LogP -0.092 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 62 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 34 No. of Aromatic Carbocycles 1
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 11 No. of Arom Bond 6
nHA 11 APOL 65.9022
nHD 5 BPOL 37.6378
Medicinal Chemistry Properties
QED 0.242
Synth 4.563
Natural Product Likeliness 1.999
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.57
HIA 0.952
CACO-2 -5.665
Distribution
MDCK 0.000131979
BBB 0.617
PPB 0.313984
VDSS 0.431
Metabolism
FU 0.389778
CYP1A2-inh 0.01
CYP1A2-sub 0.056
CYP2c19-inh 0.015
CYP2c19-sub 0.433
CYP2c9-inh 0.002
CYP2c9-sub 0.239
CYP2d6-inh 0.005
CYP2d6-sub 0.215
CYP3a4-inh 0.046
CYP3a4-sub 0.127
Excretion
CL 1.762
T12 0.342
Toxicity
hERG 0.009
Ames 0.105
ROA 0.251
SkinSen 0.02
Carcinogencity 0.979
EI 0.007
Respiratory 0.123
NR-Aromatase 0.011
Antiviral Prediction
Antiviral Yes
Prediction 0.88035
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