Chemoinformaics analysis of 4-NITROBENZOIC ACID, 2,4,6-TRICHLOROPHENYL ESTER


Molecular Weight 346.553 nRot 3
Heavy Atom Molecular Weight 340.505 nRig 14
Exact Molecular Weight 344.936 nRing 2
Solubility: LogS -5.556 nHRing 0
Solubility: LogP 4.783 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 36.5588
nHD 0 BPOL 11.3192
QED 0.347
Synth 1.947
Natural Product Likeliness -1.061
NR-PPAR-gamma 0.06
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.014
Pgp-sub 0
HIA 0.004
CACO-2 -4.648
MDCK 0.0000161
BBB 0.036
PPB 1.01729
VDSS 0.448
FU 0.00705992
CYP1A2-inh 0.918
CYP1A2-sub 0.166
CYP2c19-inh 0.804
CYP2c19-sub 0.068
CYP2c9-inh 0.777
CYP2c9-sub 0.867
CYP2d6-inh 0.082
CYP2d6-sub 0.224
CYP3a4-inh 0.075
CYP3a4-sub 0.129
CL 4.476
T12 0.12
hERG 0.179
Ames 0.762
ROA 0.124
SkinSen 0.924
Carcinogencity 0.588
EI 0.553
Respiratory 0.941
NR-Aromatase 0.807
Antiviral Yes
Prediction 0.641887