Chemoinformaics analysis of 3-Methyl-2(5H)-furanone


Molecular Weight 98.101 nRot 0
Heavy Atom Molecular Weight 92.053 nRig 5
Exact Molecular Weight 98.0368 nRing 1
Solubility: LogS -0.347 nHRing 1
Solubility: LogP 1.059 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 13.9548
nHD 0 BPOL 8.62324
QED 0.53
Synth 2.943
Natural Product Likeliness 0.208
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.569
MDCK 0.0000274
BBB 0.405
PPB 0.8779
VDSS 1.886
FU 0.288862
CYP1A2-inh 0.244
CYP1A2-sub 0.427
CYP2c19-inh 0.062
CYP2c19-sub 0.095
CYP2c9-inh 0.028
CYP2c9-sub 0.64
CYP2d6-inh 0.022
CYP2d6-sub 0.695
CYP3a4-inh 0.017
CYP3a4-sub 0.198
CL 15.582
T12 0.88
hERG 0.008
Ames 0.014
ROA 0.828
SkinSen 0.275
Carcinogencity 0.886
EI 0.98
Respiratory 0.682
NR-Aromatase 0.006
Antiviral No
Prediction 0.957361