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

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Chemoinformaics analysis of Fibraurinoside


Physiochemical Properties
Molecular Weight 534.514 nRot 4
Heavy Atom Molecular Weight 504.274 nRig 34
Exact Molecular Weight 534.174 nRing 8
Solubility: LogS -3.781 nHRing 6
Solubility: LogP 1.07 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 68 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 5
No. of Carbon atom 26 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 12 No. of Arom Bond 5
nHA 12 APOL 73.0478
nHD 4 BPOL 42.2482
Medicinal Chemistry Properties
QED 0.288
Synth 6.41
Natural Product Likeliness 2.904
NR-PPAR-gamma 0.035
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.541
Pgp-sub 0.96
HIA 0.9
CACO-2 -5.991
Distribution
MDCK 0.0000729
BBB 0.115
PPB 0.824518
VDSS 1.038
Metabolism
FU 0.158968
CYP1A2-inh 0.012
CYP1A2-sub 0.702
CYP2c19-inh 0.016
CYP2c19-sub 0.435
CYP2c9-inh 0.015
CYP2c9-sub 0.017
CYP2d6-inh 0.005
CYP2d6-sub 0.097
CYP3a4-inh 0.536
CYP3a4-sub 0.239
Excretion
CL 3.538
T12 0.611
Toxicity
hERG 0.117
Ames 0.228
ROA 0.604
SkinSen 0.155
Carcinogencity 0.868
EI 0.024
Respiratory 0.951
NR-Aromatase 0.854
Antiviral Prediction
Antiviral Yes
Prediction 0.834883
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