Chemoinformaics analysis of octadecyl ester pentafluoropropionic acid


Molecular Weight 594.97 nRot 7
Heavy Atom Molecular Weight 544.57 nRig 24
Exact Molecular Weight 594.286 nRing 5
Solubility: LogS -7.312 nHRing 1
Solubility: LogP 5.472 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 89 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 39 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 103.974
nHD 0 BPOL 106.896
QED 0.207
Synth 7.024
Natural Product Likeliness 1.724
NR-PPAR-gamma 0.018
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.091
Pgp-sub 0.178
HIA 0.552
CACO-2 -5.968
MDCK 0.0000934
BBB 0.142
PPB 0.959415
VDSS 2.265
FU 0.190296
CYP1A2-inh 0.036
CYP1A2-sub 0.993
CYP2c19-inh 0.144
CYP2c19-sub 0.902
CYP2c9-inh 0.098
CYP2c9-sub 0.11
CYP2d6-inh 0.166
CYP2d6-sub 0.415
CYP3a4-inh 0.854
CYP3a4-sub 0.845
CL 4.357
T12 0.034
hERG 0.104
Ames 0.033
ROA 0.011
SkinSen 0.027
Carcinogencity 0.342
EI 0.023
Respiratory 0.992
NR-Aromatase 0.384
Antiviral Yes
Prediction 0.731859