Chemoinformaics analysis of Palmitic Acid, TMS derivative


Molecular Weight 328.613 nRot 15
Heavy Atom Molecular Weight 288.293 nRig 1
Exact Molecular Weight 328.28 nRing 0
Solubility: LogS -7.148 nHRing 0
Solubility: LogP 7.962 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 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 65.5357
nHD 0 BPOL 58.1723
QED 0.243
Synth 2.18
Natural Product Likeliness 0.174
NR-PPAR-gamma 0.069
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.346
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.75
MDCK 0.0000166
BBB 0.007
PPB 0.997114
VDSS 4.226
FU 0.0041902
CYP1A2-inh 0.766
CYP1A2-sub 0.317
CYP2c19-inh 0.434
CYP2c19-sub 0.343
CYP2c9-inh 0.276
CYP2c9-sub 0.958
CYP2d6-inh 0.025
CYP2d6-sub 0.041
CYP3a4-inh 0.371
CYP3a4-sub 0.048
CL 3.288
T12 0.157
hERG 0.144
Ames 0.005
ROA 0.005
SkinSen 0.966
Carcinogencity 0.039
EI 0.978
Respiratory 0.82
NR-Aromatase 0.141
Antiviral Yes
Prediction 0.57796