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

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Chemoinformaics analysis of MADHUCOSIDE B


Physiochemical Properties
Molecular Weight 1517.62 nRot 18
Heavy Atom Molecular Weight 1404.72 nRig 68
Exact Molecular Weight 1516.69 nRing 12
Solubility: LogS -0.228 nHRing 7
Solubility: LogP -2.588 No. of Aliphatic Rings 12
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 217 No. of Aliphatic Hetero Cycles 7
No. of Heavy Atom 105 No. of Aromatic Carbocycles 0
nHetero 36 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 112 No. of Saturated Hetero Cycles 7
No. of Carbon atom 69 No. of Saturated Rings 11
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 36 No. of Arom Bond 0
nHA 36 APOL 218.783
nHD 21 BPOL 137.531
Medicinal Chemistry Properties
QED 0.034
Synth 6.912
Natural Product Likeliness 1.983
NR-PPAR-gamma 0.763
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.167
Pgp-sub 0.234
HIA 1
CACO-2 -6.378
Distribution
MDCK 0.00224853
BBB 0.211
PPB 0.259746
VDSS -1.016
Metabolism
FU 0.210518
CYP1A2-inh 0
CYP1A2-sub 0.026
CYP2c19-inh 0
CYP2c19-sub 0.044
CYP2c9-inh 0
CYP2c9-sub 0.008
CYP2d6-inh 0
CYP2d6-sub 0.024
CYP3a4-inh 0.01
CYP3a4-sub 0
Excretion
CL -1.23
T12 0.011
Toxicity
hERG 0.001
Ames 0.03
ROA 0.802
SkinSen 0
Carcinogencity 0.013
EI 0
Respiratory 0
NR-Aromatase 0.786
Antiviral Prediction
Antiviral Yes
Prediction 0.824664
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