Chemoinformaics analysis of Furfuryl propionate


Molecular Weight 154.165 nRot 3
Heavy Atom Molecular Weight 144.085 nRig 6
Exact Molecular Weight 154.063 nRing 1
Solubility: LogS -1.769 nHRing 1
Solubility: LogP 1.892 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 22.4339
nHD 0 BPOL 14.3721
QED 0.622
Synth 2.046
Natural Product Likeliness -0.72
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.02
HIA 0.006
CACO-2 -4.351
MDCK 0.0000543
BBB 0.682
PPB 0.857104
VDSS 1.751
FU 0.313203
CYP1A2-inh 0.933
CYP1A2-sub 0.171
CYP2c19-inh 0.744
CYP2c19-sub 0.324
CYP2c9-inh 0.075
CYP2c9-sub 0.149
CYP2d6-inh 0.012
CYP2d6-sub 0.273
CYP3a4-inh 0.015
CYP3a4-sub 0.33
CL 13.937
T12 0.919
hERG 0.257
Ames 0.195
ROA 0.525
SkinSen 0.164
Carcinogencity 0.619
EI 0.927
Respiratory 0.158
NR-Aromatase 0.007
Antiviral No
Prediction 0.917981