Chemoinformaics analysis of 1-(BENZYLOXY)-2,4-DIFLUOROBENZENE


Molecular Weight 220.218 nRot 3
Heavy Atom Molecular Weight 210.138 nRig 12
Exact Molecular Weight 220.07 nRing 2
Solubility: LogS -4.4 nHRing 0
Solubility: LogP 3.555 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 1 No. of Arom Bond 12
nHA 1 APOL 30.2939
nHD 0 BPOL 13.9941
QED 0.768
Synth 1.403
Natural Product Likeliness -1.43
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.105
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.555
MDCK 0.0000331
BBB 0.664
PPB 0.989501
VDSS 0.886
FU 0.0267667
CYP1A2-inh 0.974
CYP1A2-sub 0.686
CYP2c19-inh 0.95
CYP2c19-sub 0.067
CYP2c9-inh 0.799
CYP2c9-sub 0.589
CYP2d6-inh 0.068
CYP2d6-sub 0.372
CYP3a4-inh 0.041
CYP3a4-sub 0.291
CL 11.877
T12 0.13
hERG 0.16
Ames 0.297
ROA 0.026
SkinSen 0.165
Carcinogencity 0.739
EI 0.767
Respiratory 0.103
NR-Aromatase 0.098
Antiviral No
Prediction 0.60751