Chemoinformaics analysis of ISOLINOLEIC-ACID


Molecular Weight 280.452 nRot 14
Heavy Atom Molecular Weight 248.196 nRig 3
Exact Molecular Weight 280.24 nRing 0
Solubility: LogS -5.13 nHRing 0
Solubility: LogP 6.488 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 2 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 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 53.0014
nHD 1 BPOL 32.9706
QED 0.318
Synth 2.298
Natural Product Likeliness 1.097
NR-PPAR-gamma 0.93
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.027
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.906
MDCK 0.0000226
BBB 0.141
PPB 0.984382
VDSS 0.621
FU 0.0126329
CYP1A2-inh 0.223
CYP1A2-sub 0.267
CYP2c19-inh 0.103
CYP2c19-sub 0.716
CYP2c9-inh 0.219
CYP2c9-sub 0.989
CYP2d6-inh 0.012
CYP2d6-sub 0.524
CYP3a4-inh 0.104
CYP3a4-sub 0.039
CL 1.565
T12 0.729
hERG 0.094
Ames 0.013
ROA 0.222
SkinSen 0.98
Carcinogencity 0.245
EI 0.938
Respiratory 0.964
NR-Aromatase 0.645
Antiviral Yes
Prediction 0.573581