Chemoinformaics analysis of 2,3,5-Trimethylfuran


Molecular Weight 110.156 nRot 0
Heavy Atom Molecular Weight 100.076 nRig 12
Exact Molecular Weight 110.073 nRing 1
Solubility: LogS -5.759 nHRing 1
Solubility: LogP 5.097 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 1 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 7 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 19.1599
nHD 0 BPOL 11.7681
QED 0.558
Synth 4.25
Natural Product Likeliness 2.092
NR-PPAR-gamma 0.199
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.995
Pgp-sub 0.014
HIA 0.01
CACO-2 -4.581
MDCK 0.0000175
BBB 0.278
PPB 0.823364
VDSS 1.597
FU 0.1382
CYP1A2-inh 0.099
CYP1A2-sub 0.116
CYP2c19-inh 0.674
CYP2c19-sub 0.784
CYP2c9-inh 0.352
CYP2c9-sub 0.103
CYP2d6-inh 0.047
CYP2d6-sub 0.191
CYP3a4-inh 0.322
CYP3a4-sub 0.321
CL 14.135
T12 0.026
hERG 0.003
Ames 0.08
ROA 0.475
SkinSen 0.202
Carcinogencity 0.037
EI 0.021
Respiratory 0.948
NR-Aromatase 0.035
Antiviral No
Prediction 0.932909