Chemoinformaics analysis of 14-Oxotricosanoic acid


Molecular Weight 368.602 nRot 21
Heavy Atom Molecular Weight 324.25 nRig 1
Exact Molecular Weight 368.329 nRing 0
Solubility: LogS -1.35 nHRing 0
Solubility: LogP 1.556 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 70 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 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 70.1549
nHD 1 BPOL 45.8771
QED 0.507
Synth 2.294
Natural Product Likeliness 0.674
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.003
HIA 0.003
CACO-2 -4.227
MDCK 0.0000274
BBB 0.993
PPB 0.178411
VDSS 1.047
FU 0.836018
CYP1A2-inh 0.722
CYP1A2-sub 0.826
CYP2c19-inh 0.192
CYP2c19-sub 0.875
CYP2c9-inh 0.023
CYP2c9-sub 0.223
CYP2d6-inh 0.012
CYP2d6-sub 0.439
CYP3a4-inh 0.021
CYP3a4-sub 0.374
CL 9.106
T12 0.779
hERG 0.014
Ames 0.014
ROA 0.054
SkinSen 0.353
Carcinogencity 0.058
EI 0.984
Respiratory 0.414
NR-Aromatase 0.006
Antiviral No
Prediction 0.537149