Chemoinformaics analysis of 2-[(E)-PENT-1-ENYL]FURAN


Molecular Weight 136.194 nRot 3
Heavy Atom Molecular Weight 124.098 nRig 8
Exact Molecular Weight 136.089 nRing 1
Solubility: LogS -6.993 nHRing 1
Solubility: LogP 7.592 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 1 No. of Arom Bond 5
nHA 1 APOL 23.8335
nHD 0 BPOL 13.7745
QED 0.265
Synth 1.949
Natural Product Likeliness -0.081
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.947
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.799
MDCK 0.0000185
BBB 0.02
PPB 0.982788
VDSS 1.853
FU 0.0142626
CYP1A2-inh 0.299
CYP1A2-sub 0.188
CYP2c19-inh 0.637
CYP2c19-sub 0.052
CYP2c9-inh 0.197
CYP2c9-sub 0.789
CYP2d6-inh 0.527
CYP2d6-sub 0.053
CYP3a4-inh 0.449
CYP3a4-sub 0.059
CL 8.473
T12 0.065
hERG 0.247
Ames 0.004
ROA 0.002
SkinSen 0.944
Carcinogencity 0.255
EI 0.987
Respiratory 0.05
NR-Aromatase 0.17
Antiviral No
Prediction 0.940373