Chemoinformaics analysis of 14-hydroxy-heneicosanoic acid


Molecular Weight 342.564 nRot 19
Heavy Atom Molecular Weight 300.228 nRig 1
Exact Molecular Weight 342.313 nRing 0
Solubility: LogS -4.677 nHRing 0
Solubility: LogP 7.126 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 66 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 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 65.4813
nHD 2 BPOL 43.0027
QED 0.264
Synth 2.469
Natural Product Likeliness 0.679
NR-PPAR-gamma 0.985
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.01
HIA 0.014
CACO-2 -5.161
MDCK 0.0000295
BBB 0.018
PPB 0.9884
VDSS 0.748
FU 0.0096138
CYP1A2-inh 0.202
CYP1A2-sub 0.187
CYP2c19-inh 0.151
CYP2c19-sub 0.061
CYP2c9-inh 0.118
CYP2c9-sub 0.99
CYP2d6-inh 0.005
CYP2d6-sub 0.041
CYP3a4-inh 0.031
CYP3a4-sub 0.011
CL 3.58
T12 0.551
hERG 0.086
Ames 0.004
ROA 0.005
SkinSen 0.94
Carcinogencity 0.04
EI 0.955
Respiratory 0.734
NR-Aromatase 0.145
Antiviral No
Prediction 0.614389