Chemoinformaics analysis of Glutaric acid, decyl 2,5-difluorobenzyl ester


Molecular Weight 398.49 nRot 15
Heavy Atom Molecular Weight 366.234 nRig 8
Exact Molecular Weight 398.227 nRing 1
Solubility: LogS -6.337 nHRing 0
Solubility: LogP 6.137 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 62.3994
nHD 0 BPOL 39.5366
QED 0.274
Synth 2.157
Natural Product Likeliness -0.611
NR-PPAR-gamma 0.61
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.987
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.811
MDCK 0.0000216
BBB 0.229
PPB 0.973676
VDSS 0.903
FU 0.0134235
CYP1A2-inh 0.822
CYP1A2-sub 0.17
CYP2c19-inh 0.726
CYP2c19-sub 0.054
CYP2c9-inh 0.646
CYP2c9-sub 0.816
CYP2d6-inh 0.407
CYP2d6-sub 0.115
CYP3a4-inh 0.738
CYP3a4-sub 0.142
CL 9.624
T12 0.27
hERG 0.267
Ames 0.029
ROA 0.202
SkinSen 0.806
Carcinogencity 0.146
EI 0.137
Respiratory 0.165
NR-Aromatase 0.174
Antiviral Yes
Prediction 0.802794