Chemoinformaics analysis of 3-hydroxy linoleic acid


Molecular Weight 500.808 nRot 16
Heavy Atom Molecular Weight 444.36 nRig 14
Exact Molecular Weight 500.423 nRing 2
Solubility: LogS -6.788 nHRing 0
Solubility: LogP 9.772 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 92 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 0
No. of Carbon atom 33 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 94.8564
nHD 1 BPOL 58.7836
QED 0.13
Synth 4.402
Natural Product Likeliness 2.116
NR-PPAR-gamma 0.571
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.617
MDCK 0.0000136
BBB 0.256
PPB 0.972025
VDSS 3.52
FU 0.0192927
CYP1A2-inh 0.074
CYP1A2-sub 0.128
CYP2c19-inh 0.243
CYP2c19-sub 0.092
CYP2c9-inh 0.193
CYP2c9-sub 0.939
CYP2d6-inh 0.093
CYP2d6-sub 0.073
CYP3a4-inh 0.496
CYP3a4-sub 0.083
CL 6.869
T12 0.008
hERG 0.061
Ames 0.008
ROA 0.007
SkinSen 0.958
Carcinogencity 0.095
EI 0.018
Respiratory 0.374
NR-Aromatase 0.669
Antiviral No
Prediction 0.634992