Chemoinformaics analysis of 15-OXOOCTACOSANOIC ACID


Molecular Weight 438.737 nRot 26
Heavy Atom Molecular Weight 384.305 nRig 5
Exact Molecular Weight 438.407 nRing 0
Solubility: LogS -5.333 nHRing 0
Solubility: LogP 6.52 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 85 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 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 85.1728
nHD 1 BPOL 55.9092
QED 0.305
Synth 2.829
Natural Product Likeliness 1.213
NR-PPAR-gamma 0.985
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.007
HIA 0.006
CACO-2 -4.629
MDCK 0.00000351
BBB 0.285
PPB 0.951184
VDSS 0.735
FU 0.0265801
CYP1A2-inh 0.125
CYP1A2-sub 0.144
CYP2c19-inh 0.028
CYP2c19-sub 0.061
CYP2c9-inh 0.243
CYP2c9-sub 0.987
CYP2d6-inh 0.009
CYP2d6-sub 0.174
CYP3a4-inh 0.24
CYP3a4-sub 0.021
CL 5.924
T12 0.646
hERG 0.001
Ames 0.059
ROA 0.002
SkinSen 0.976
Carcinogencity 0.094
EI 0.982
Respiratory 0.444
NR-Aromatase 0.055
Antiviral No
Prediction 0.624548