Chemoinformaics analysis of 16-hydroxypalmitic acid


Molecular Weight 272.429 nRot 15
Heavy Atom Molecular Weight 240.173 nRig 1
Exact Molecular Weight 272.235 nRing 0
Solubility: LogS -3.507 nHRing 0
Solubility: LogP 5.007 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 50.4634
nHD 2 BPOL 32.9706
QED 0.431
Synth 1.748
Natural Product Likeliness 0.515
NR-PPAR-gamma 0.968
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0
HIA 0.012
CACO-2 -5.25
MDCK 0.0000347
BBB 0.523
PPB 0.966578
VDSS 0.496
FU 0.014059
CYP1A2-inh 0.129
CYP1A2-sub 0.168
CYP2c19-inh 0.053
CYP2c19-sub 0.06
CYP2c9-inh 0.157
CYP2c9-sub 0.984
CYP2d6-inh 0.003
CYP2d6-sub 0.051
CYP3a4-inh 0.013
CYP3a4-sub 0.018
CL 2.877
T12 0.757
hERG 0.043
Ames 0.005
ROA 0.019
SkinSen 0.913
Carcinogencity 0.093
EI 0.98
Respiratory 0.437
NR-Aromatase 0.139
Antiviral Yes
Prediction 0.674789