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Chemoinformaics analysis of Merremoside B


Physiochemical Properties
Molecular Weight 979.164 nRot 12
Heavy Atom Molecular Weight 896.508 nRig 43
Exact Molecular Weight 978.54 nRing 6
Solubility: LogS -4.431 nHRing 6
Solubility: LogP 5.039 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 150 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 68 No. of Aromatic Carbocycles 0
nHetero 20 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 82 No. of Saturated Hetero Cycles 6
No. of Carbon atom 48 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 20 No. of Arom Bond 0
nHA 20 APOL 150.877
nHD 6 BPOL 103.963
Medicinal Chemistry Properties
QED 0.093
Synth 7.639
Natural Product Likeliness 1.405
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.998
Pgp-sub 0.964
HIA 0.772
CACO-2 -5.547
Distribution
MDCK 0.000174287
BBB 0.028
PPB 0.858178
VDSS 0.616
Metabolism
FU 0.0721177
CYP1A2-inh 0
CYP1A2-sub 0.059
CYP2c19-inh 0.003
CYP2c19-sub 0.267
CYP2c9-inh 0.002
CYP2c9-sub 0.048
CYP2d6-inh 0.013
CYP2d6-sub 0.042
CYP3a4-inh 0.157
CYP3a4-sub 0.103
Excretion
CL 0.972
T12 0.015
Toxicity
hERG 0.098
Ames 0.125
ROA 0.7
SkinSen 0.017
Carcinogencity 0.097
EI 0.002
Respiratory 0.034
NR-Aromatase 0.488
Antiviral Prediction
Antiviral No
Prediction 0.580454
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