Chemoinformaics analysis of  1d-1-O-Methyl-Muco-Inositol


Molecular Weight 555.098 nRot 11
Heavy Atom Molecular Weight 500.666 nRig 6
Exact Molecular Weight 554.277 nRing 1
Solubility: LogS -8.243 nHRing 0
Solubility: LogP 6.783 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 87 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 105.209
nHD 0 BPOL 141.789
QED 0.287
Synth 4.155
Natural Product Likeliness 0.232
NR-PPAR-gamma 0.002
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.671
Pgp-sub 0.943
HIA 0.985
CACO-2 -5.815
MDCK 0.000133791
BBB 0
PPB 0.983426
VDSS 1.543
FU 0.545262
CYP1A2-inh 0.032
CYP1A2-sub 0.989
CYP2c19-inh 0.173
CYP2c19-sub 0.882
CYP2c9-inh 0.179
CYP2c9-sub 0.028
CYP2d6-inh 0.052
CYP2d6-sub 0.607
CYP3a4-inh 0.054
CYP3a4-sub 0.559
CL 1.992
T12 0.064
hERG 0.242
Ames 0.012
ROA 0
SkinSen 0.502
Carcinogencity 0.007
EI 0.663
Respiratory 0.973
NR-Aromatase 0.053
Antiviral Yes
Prediction 0.712484