Chemoinformaics analysis of Benzoate Benzoate


Molecular Weight 121.115 nRot 1
Heavy Atom Molecular Weight 116.075 nRig 24
Exact Molecular Weight 121.03 nRing 1
Solubility: LogS -5.041 nHRing 0
Solubility: LogP 2.882 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 5 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 16.628
nHD 0 BPOL 6.75204
QED 0.565
Synth 2.524
Natural Product Likeliness 1.046
NR-PPAR-gamma 0.941
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.035
Pgp-sub 0.816
HIA 0.014
CACO-2 -4.795
MDCK 0.0000269
BBB 0.007
PPB 0.880497
VDSS 0.529
FU 0.0635214
CYP1A2-inh 0.951
CYP1A2-sub 0.94
CYP2c19-inh 0.188
CYP2c19-sub 0.054
CYP2c9-inh 0.181
CYP2c9-sub 0.881
CYP2d6-inh 0.714
CYP2d6-sub 0.879
CYP3a4-inh 0.663
CYP3a4-sub 0.251
CL 10.749
T12 0.405
hERG 0.043
Ames 0.127
ROA 0.288
SkinSen 0.072
Carcinogencity 0.869
EI 0.132
Respiratory 0.091
NR-Aromatase 0.851
Antiviral No
Prediction 0.832446