Chemoinformaics analysis of Furfuryl octanoate


Molecular Weight 224.3 nRot 8
Heavy Atom Molecular Weight 204.14 nRig 6
Exact Molecular Weight 224.141 nRing 1
Solubility: LogS -3.731 nHRing 1
Solubility: LogP 3.961 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 3 No. of Arom Bond 5
nHA 3 APOL 37.4519
nHD 0 BPOL 24.4041
QED 0.499
Synth 1.896
Natural Product Likeliness -0.315
NR-PPAR-gamma 0.025
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.079
Pgp-sub 0.026
HIA 0.003
CACO-2 -4.473
MDCK 0.0000269
BBB 0.531
PPB 0.952555
VDSS 2.117
FU 0.0415265
CYP1A2-inh 0.986
CYP1A2-sub 0.408
CYP2c19-inh 0.93
CYP2c19-sub 0.086
CYP2c9-inh 0.861
CYP2c9-sub 0.646
CYP2d6-inh 0.02
CYP2d6-sub 0.101
CYP3a4-inh 0.176
CYP3a4-sub 0.268
CL 11.344
T12 0.868
hERG 0.265
Ames 0.174
ROA 0.402
SkinSen 0.411
Carcinogencity 0.354
EI 0.954
Respiratory 0.613
NR-Aromatase 0.019
Antiviral Yes
Prediction 0.672306