Chemoinformaics analysis of FESTUSIC-ACID


Molecular Weight 78.042 nRot 1
Heavy Atom Molecular Weight 75.018 nRig 1
Exact Molecular Weight 78.0117 nRing 0
Solubility: LogS 0.85 nHRing 0
Solubility: LogP -0.713 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 8 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 5 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 3 No. of Saturated Hetero Cycles 0
No. of Carbon atom 2 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 7.50138
nHD 1 BPOL 4.99062
QED 0.48
Synth 2.467
Natural Product Likeliness -0.104
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.017
CACO-2 -5.417
MDCK 0.000168543
BBB 0.854
PPB 0.235927
VDSS 0.259
FU 0.731532
CYP1A2-inh 0.018
CYP1A2-sub 0.097
CYP2c19-inh 0.03
CYP2c19-sub 0.065
CYP2c9-inh 0.008
CYP2c9-sub 0.886
CYP2d6-inh 0.012
CYP2d6-sub 0.262
CYP3a4-inh 0.009
CYP3a4-sub 0.047
CL 5.72
T12 0.755
hERG 0.005
Ames 0.865
ROA 0.989
SkinSen 0.782
Carcinogencity 0.953
EI 0.991
Respiratory 0.992
NR-Aromatase 0.003
Antiviral No
Prediction 0.907667