Chemoinformaics analysis of 1,3-Difluoroazulene


Molecular Weight 164.154 nRot 0
Heavy Atom Molecular Weight 158.106 nRig 11
Exact Molecular Weight 164.044 nRing 2
Solubility: LogS -3.942 nHRing 0
Solubility: LogP 3.544 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 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 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 0 No. of Arom Bond 10
nHA 0 APOL 21.8148
nHD 0 BPOL 8.24524
QED 0.561
Synth 1.549
Natural Product Likeliness -0.928
NR-PPAR-gamma 0.337
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.013
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.311
MDCK 0.0000277
BBB 0.721
PPB 0.963843
VDSS 0.82
FU 0.0317108
CYP1A2-inh 0.97
CYP1A2-sub 0.428
CYP2c19-inh 0.821
CYP2c19-sub 0.071
CYP2c9-inh 0.435
CYP2c9-sub 0.894
CYP2d6-inh 0.035
CYP2d6-sub 0.613
CYP3a4-inh 0.041
CYP3a4-sub 0.204
CL 7.511
T12 0.095
hERG 0.057
Ames 0.724
ROA 0.054
SkinSen 0.081
Carcinogencity 0.72
EI 0.982
Respiratory 0.049
NR-Aromatase 0.041
Antiviral No
Prediction 0.792782