Chemoinformaics analysis of Docosyl pentafluoropropionate


Molecular Weight 472.623 nRot 22
Heavy Atom Molecular Weight 427.263 nRig 1
Exact Molecular Weight 472.334 nRing 0
Solubility: LogS -7.381 nHRing 0
Solubility: LogP 10.709 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 77 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 45 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 76.1447
nHD 0 BPOL 53.3133
QED 0.089
Synth 2.268
Natural Product Likeliness -0.106
NR-PPAR-gamma 0.034
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.001
CACO-2 -5.217
MDCK 0.00000515
BBB 0.004
PPB 1.01778
VDSS 4.32
FU 0.00567819
CYP1A2-inh 0.045
CYP1A2-sub 0.159
CYP2c19-inh 0.18
CYP2c19-sub 0.055
CYP2c9-inh 0.062
CYP2c9-sub 0.937
CYP2d6-inh 0.123
CYP2d6-sub 0.035
CYP3a4-inh 0.231
CYP3a4-sub 0.041
CL 4.677
T12 0.009
hERG 0.453
Ames 0.004
ROA 0.033
SkinSen 0.925
Carcinogencity 0.054
EI 0.908
Respiratory 0.661
NR-Aromatase 0.07
Antiviral Yes
Prediction 0.768474