Chemoinformaics analysis of OLEIC-ACID-METHYL-ESTER


Molecular Weight 909.39 nRot 40
Heavy Atom Molecular Weight 816.654 nRig 7
Exact Molecular Weight 908.689 nRing 0
Solubility: LogS -5.384 nHRing 0
Solubility: LogP 6.699 No. of Aliphatic Rings 0
Acid Count 3 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 158 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 66 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 92 No. of Saturated Hetero Cycles 0
No. of Carbon atom 60 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 3 APOL 166.357
nHD 3 BPOL 94.899
QED 0.367
Synth 3.199
Natural Product Likeliness 1.021
NR-PPAR-gamma 0.983
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.011
HIA 0.009
CACO-2 -4.63
MDCK 0.00000744
BBB 0.404
PPB 0.838766
VDSS 0.748
FU 0.0497194
CYP1A2-inh 0.065
CYP1A2-sub 0.095
CYP2c19-inh 0.018
CYP2c19-sub 0.048
CYP2c9-inh 0.038
CYP2c9-sub 0.979
CYP2d6-inh 0.011
CYP2d6-sub 0.128
CYP3a4-inh 0.378
CYP3a4-sub 0.024
CL 9.988
T12 0.633
hERG 0
Ames 0.802
ROA 0
SkinSen 0.984
Carcinogencity 0.185
EI 0.98
Respiratory 0.751
NR-Aromatase 0.017
Antiviral Yes
Prediction 0.659426