Chemoinformaics analysis of 3-hydroxy oleic acid


Molecular Weight 452.544 nRot 20
Heavy Atom Molecular Weight 410.208 nRig 4
Exact Molecular Weight 452.27 nRing 0
Solubility: LogS -4.207 nHRing 0
Solubility: LogP 5.071 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 8 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 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 4 APOL 73.7443
nHD 3 BPOL 54.5597
QED 0.102
Synth 3.948
Natural Product Likeliness 0.615
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.328
Pgp-sub 0.199
HIA 0.078
CACO-2 -4.947
MDCK 0.0000366
BBB 0.175
PPB 0.961361
VDSS 0.786
FU 0.0153728
CYP1A2-inh 0.052
CYP1A2-sub 0.117
CYP2c19-inh 0.257
CYP2c19-sub 0.061
CYP2c9-inh 0.498
CYP2c9-sub 0.988
CYP2d6-inh 0.003
CYP2d6-sub 0.042
CYP3a4-inh 0.341
CYP3a4-sub 0.029
CL 2.107
T12 0.793
hERG 0.005
Ames 0.005
ROA 0.003
SkinSen 0.948
Carcinogencity 0.433
EI 0.052
Respiratory 0.325
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.757074