Chemoinformaics analysis of Octanoic acid, 5-(acetyloxy)-, methyl ester


Molecular Weight 216.277 nRot 7
Heavy Atom Molecular Weight 196.117 nRig 1
Exact Molecular Weight 216.136 nRing 0
Solubility: LogS -4.283 nHRing 0
Solubility: LogP 4.718 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 34.9139
nHD 0 BPOL 25.2721
QED 0.419
Synth 1.691
Natural Product Likeliness 0.533
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.078
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.556
MDCK 0.000025
BBB 0.944
PPB 0.925964
VDSS 1.045
FU 0.107074
CYP1A2-inh 0.97
CYP1A2-sub 0.278
CYP2c19-inh 0.704
CYP2c19-sub 0.158
CYP2c9-inh 0.415
CYP2c9-sub 0.749
CYP2d6-inh 0.069
CYP2d6-sub 0.082
CYP3a4-inh 0.165
CYP3a4-sub 0.126
CL 3.602
T12 0.428
hERG 0.12
Ames 0.007
ROA 0.029
SkinSen 0.932
Carcinogencity 0.115
EI 0.988
Respiratory 0.46
NR-Aromatase 0.024
Antiviral No
Prediction 0.573379