Chemoinformaics analysis of 14-Oxoheptacosanoic acid


Molecular Weight 424.71 nRot 25
Heavy Atom Molecular Weight 372.294 nRig 5
Exact Molecular Weight 424.392 nRing 0
Solubility: LogS -4.677 nHRing 0
Solubility: LogP 5.774 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 82.1692
nHD 1 BPOL 53.9028
QED 0.381
Synth 2.847
Natural Product Likeliness 1.305
NR-PPAR-gamma 0.982
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.003
HIA 0.006
CACO-2 -4.586
MDCK 0.00000754
BBB 0.384
PPB 0.940852
VDSS 0.653
FU 0.0386242
CYP1A2-inh 0.073
CYP1A2-sub 0.135
CYP2c19-inh 0.019
CYP2c19-sub 0.057
CYP2c9-inh 0.065
CYP2c9-sub 0.983
CYP2d6-inh 0.007
CYP2d6-sub 0.148
CYP3a4-inh 0.18
CYP3a4-sub 0.028
CL 7.953
T12 0.764
hERG 0
Ames 0.585
ROA 0.002
SkinSen 0.972
Carcinogencity 0.089
EI 0.985
Respiratory 0.684
NR-Aromatase 0.019
Antiviral No
Prediction 0.607789