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

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Chemoinformaics analysis of chebuloside II


Physiochemical Properties
Molecular Weight 666.849 nRot 4
Heavy Atom Molecular Weight 608.385 nRig 33
Exact Molecular Weight 666.398 nRing 6
Solubility: LogS -3.595 nHRing 1
Solubility: LogP 2.197 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 105 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 47 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 1
No. of Carbon atom 36 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 107.616
nHD 8 BPOL 62.526
Medicinal Chemistry Properties
QED 0.16
Synth 5.625
Natural Product Likeliness 3.09
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.035
Pgp-sub 0.014
HIA 0.262
CACO-2 -5.6
Distribution
MDCK 0.0000154
BBB 0.031
PPB 0.778486
VDSS 0.427
Metabolism
FU 0.121758
CYP1A2-inh 0.005
CYP1A2-sub 0.212
CYP2c19-inh 0.001
CYP2c19-sub 0.728
CYP2c9-inh 0.002
CYP2c9-sub 0.066
CYP2d6-inh 0.001
CYP2d6-sub 0.055
CYP3a4-inh 0.392
CYP3a4-sub 0.092
Excretion
CL 1.24
T12 0.523
Toxicity
hERG 0.102
Ames 0.137
ROA 0.13
SkinSen 0.066
Carcinogencity 0.025
EI 0.01
Respiratory 0.844
NR-Aromatase 0.757
Antiviral Prediction
Antiviral Yes
Prediction 0.820481
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