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

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Chemoinformaics analysis of Frugoside


Physiochemical Properties
Molecular Weight 536.662 nRot 4
Heavy Atom Molecular Weight 492.31 nRig 31
Exact Molecular Weight 536.299 nRing 6
Solubility: LogS -3.131 nHRing 2
Solubility: LogP 1.67 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 82 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 84.9869
nHD 5 BPOL 50.2171
Medicinal Chemistry Properties
QED 0.319
Synth 5.33
Natural Product Likeliness 2.762
NR-PPAR-gamma 0.266
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.004
Pgp-sub 0.046
HIA 0.93
CACO-2 -5.622
Distribution
MDCK 0.0000227
BBB 0.241
PPB 0.946136
VDSS 1.148
Metabolism
FU 0.0480082
CYP1A2-inh 0.003
CYP1A2-sub 0.421
CYP2c19-inh 0.004
CYP2c19-sub 0.49
CYP2c9-inh 0.007
CYP2c9-sub 0.288
CYP2d6-inh 0.002
CYP2d6-sub 0.313
CYP3a4-inh 0.061
CYP3a4-sub 0.093
Excretion
CL 6.181
T12 0.111
Toxicity
hERG 0.101
Ames 0.059
ROA 0.971
SkinSen 0.04
Carcinogencity 0.184
EI 0.005
Respiratory 0.94
NR-Aromatase 0.832
Antiviral Prediction
Antiviral Yes
Prediction 0.719669
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