Chemoinformaics analysis of MIMONOSIDE A


Molecular Weight 1469.62 nRot 15
Heavy Atom Molecular Weight 1356.73 nRig 69
Exact Molecular Weight 1468.71 nRing 12
Solubility: LogS -1.133 nHRing 7
Solubility: LogP -1.397 No. of Aliphatic Rings 12
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 214 No. of Aliphatic Hetero Cycles 7
No. of Heavy Atom 102 No. of Aromatic Carbocycles 0
nHetero 33 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 33 No. of Arom Bond 0
nHA 33 APOL 216.377
nHD 19 BPOL 135.795
QED 0.041
Synth 5.067
Natural Product Likeliness 1.938
NR-PPAR-gamma 0.823
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.954
Pgp-sub 0.042
HIA 1
CACO-2 -6.227
MDCK 0.00148678
BBB 0.142
PPB 0.432259
VDSS -0.846
FU 0.157459
CYP1A2-inh 0
CYP1A2-sub 0.008
CYP2c19-inh 0
CYP2c19-sub 0.042
CYP2c9-inh 0
CYP2c9-sub 0.023
CYP2d6-inh 0
CYP2d6-sub 0.046
CYP3a4-inh 0.002
CYP3a4-sub 0
CL -1.099
T12 0.003
hERG 0.001
Ames 0.047
ROA 0.309
SkinSen 0
Carcinogencity 0.008
EI 0
Respiratory 0.005
NR-Aromatase 0.656
Antiviral Yes
Prediction 0.852616