Chemoinformaics analysis of Glutaric acid, 3,4-difluorobenzyl nonyl ester


Molecular Weight 384.463 nRot 14
Heavy Atom Molecular Weight 354.223 nRig 8
Exact Molecular Weight 384.211 nRing 1
Solubility: LogS -6.269 nHRing 0
Solubility: LogP 5.768 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 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 4 No. of Arom Bond 6
nHA 4 APOL 59.3958
nHD 0 BPOL 37.5302
QED 0.315
Synth 2.09
Natural Product Likeliness -0.578
NR-PPAR-gamma 0.343
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.991
Pgp-sub 0
HIA 0.001
CACO-2 -4.75
MDCK 0.0000229
BBB 0.276
PPB 0.970885
VDSS 0.768
FU 0.0179445
CYP1A2-inh 0.891
CYP1A2-sub 0.177
CYP2c19-inh 0.79
CYP2c19-sub 0.059
CYP2c9-inh 0.812
CYP2c9-sub 0.868
CYP2d6-inh 0.335
CYP2d6-sub 0.102
CYP3a4-inh 0.736
CYP3a4-sub 0.203
CL 10.205
T12 0.308
hERG 0.258
Ames 0.01
ROA 0.112
SkinSen 0.742
Carcinogencity 0.142
EI 0.13
Respiratory 0.207
NR-Aromatase 0.191
Antiviral Yes
Prediction 0.773842