Chemoinformaics analysis of multifidol glucoside


Molecular Weight 372.37 nRot 6
Heavy Atom Molecular Weight 348.178 nRig 13
Exact Molecular Weight 372.142 nRing 2
Solubility: LogS -1.86 nHRing 1
Solubility: LogP -0.133 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 9 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 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 9 APOL 51.611
nHD 6 BPOL 28.417
QED 0.362
Synth 4.003
Natural Product Likeliness 2.293
NR-PPAR-gamma 0.117
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.761
HIA 0.777
CACO-2 -6.008
MDCK 0.000116292
BBB 0.612
PPB 0.767588
VDSS 0.936
FU 0.192963
CYP1A2-inh 0.071
CYP1A2-sub 0.071
CYP2c19-inh 0.013
CYP2c19-sub 0.156
CYP2c9-inh 0.002
CYP2c9-sub 0.534
CYP2d6-inh 0.033
CYP2d6-sub 0.17
CYP3a4-inh 0.025
CYP3a4-sub 0.081
CL 6.869
T12 0.55
hERG 0.023
Ames 0.544
ROA 0.045
SkinSen 0.05
Carcinogencity 0.053
EI 0.015
Respiratory 0.059
NR-Aromatase 0.018
Antiviral No
Prediction 0.673015