Chemoinformaics analysis of PALMITIC ACID BUTYL ESTER


Molecular Weight 312.538 nRot 17
Heavy Atom Molecular Weight 272.218 nRig 1
Exact Molecular Weight 312.303 nRing 0
Solubility: LogS -6.991 nHRing 0
Solubility: LogP 8.241 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 2 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 20 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 61.6757
nHD 0 BPOL 42.7323
QED 0.218
Synth 1.856
Natural Product Likeliness 0.15
NR-PPAR-gamma 0.064
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.849
MDCK 0.0000139
BBB 0.084
PPB 0.97295
VDSS 2.466
FU 0.0154428
CYP1A2-inh 0.308
CYP1A2-sub 0.181
CYP2c19-inh 0.417
CYP2c19-sub 0.061
CYP2c9-inh 0.141
CYP2c9-sub 0.928
CYP2d6-inh 0.231
CYP2d6-sub 0.039
CYP3a4-inh 0.337
CYP3a4-sub 0.053
CL 5.925
T12 0.194
hERG 0.355
Ames 0.004
ROA 0.033
SkinSen 0.958
Carcinogencity 0.057
EI 0.967
Respiratory 0.87
NR-Aromatase 0.097
Antiviral No
Prediction 0.526842