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

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Chemoinformaics analysis of Viscumiside A


Physiochemical Properties
Molecular Weight 464.423 nRot 5
Heavy Atom Molecular Weight 440.231 nRig 24
Exact Molecular Weight 464.132 nRing 4
Solubility: LogS -3.918 nHRing 2
Solubility: LogP 0.071 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 11 APOL 61.565
nHD 6 BPOL 31.889
Medicinal Chemistry Properties
QED 0.351
Synth 4.064
Natural Product Likeliness 2.09
NR-PPAR-gamma 0.947
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.787
HIA 0.825
CACO-2 -6.421
Distribution
MDCK 0.0000327
BBB 0.517
PPB 0.840077
VDSS 0.637
Metabolism
FU 0.145963
CYP1A2-inh 0.024
CYP1A2-sub 0.08
CYP2c19-inh 0.024
CYP2c19-sub 0.223
CYP2c9-inh 0.011
CYP2c9-sub 0.549
CYP2d6-inh 0.094
CYP2d6-sub 0.25
CYP3a4-inh 0.065
CYP3a4-sub 0.134
Excretion
CL 8.613
T12 0.291
Toxicity
hERG 0.018
Ames 0.535
ROA 0.211
SkinSen 0.107
Carcinogencity 0.904
EI 0.015
Respiratory 0.202
NR-Aromatase 0.208
Antiviral Prediction
Antiviral Yes
Prediction 0.796966
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