Chemoinformaics analysis of 18-Hydroxyoctadecanoic acid


Molecular Weight 300.483 nRot 17
Heavy Atom Molecular Weight 264.195 nRig 1
Exact Molecular Weight 300.266 nRing 0
Solubility: LogS -3.871 nHRing 0
Solubility: LogP 6.011 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 56.4705
nHD 2 BPOL 36.9835
QED 0.358
Synth 1.725
Natural Product Likeliness 0.466
NR-PPAR-gamma 0.975
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0
HIA 0.011
CACO-2 -5.261
MDCK 0.0000298
BBB 0.15
PPB 0.976795
VDSS 0.627
FU 0.0106284
CYP1A2-inh 0.196
CYP1A2-sub 0.162
CYP2c19-inh 0.099
CYP2c19-sub 0.056
CYP2c9-inh 0.139
CYP2c9-sub 0.988
CYP2d6-inh 0.003
CYP2d6-sub 0.041
CYP3a4-inh 0.018
CYP3a4-sub 0.014
CL 2.874
T12 0.695
hERG 0.062
Ames 0.005
ROA 0.016
SkinSen 0.932
Carcinogencity 0.074
EI 0.974
Respiratory 0.651
NR-Aromatase 0.191
Antiviral No
Prediction 0.58312