Chemoinformaics analysis of Isodihydrofutoquinol B


Molecular Weight 356.418 nRot 7
Heavy Atom Molecular Weight 332.226 nRig 18
Exact Molecular Weight 356.162 nRing 3
Solubility: LogS -4.79 nHRing 1
Solubility: LogP 3.454 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 55.083
nHD 0 BPOL 31.889
QED 0.699
Synth 3.943
Natural Product Likeliness 1.846
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.998
Pgp-sub 0
HIA 0.002
CACO-2 -4.608
MDCK 0.0000161
BBB 0.096
PPB 0.965742
VDSS 0.814
FU 0.0149961
CYP1A2-inh 0.967
CYP1A2-sub 0.788
CYP2c19-inh 0.972
CYP2c19-sub 0.848
CYP2c9-inh 0.899
CYP2c9-sub 0.758
CYP2d6-inh 0.985
CYP2d6-sub 0.895
CYP3a4-inh 0.975
CYP3a4-sub 0.855
CL 15.581
T12 0.526
hERG 0.083
Ames 0.015
ROA 0.032
SkinSen 0.934
Carcinogencity 0.856
EI 0.025
Respiratory 0.954
NR-Aromatase 0.633
Antiviral No
Prediction 0.668475