Chemoinformaics analysis of 2-Methyltetrahydrofuran-3-one


Molecular Weight 100.117 nRot 0
Heavy Atom Molecular Weight 92.053 nRig 6
Exact Molecular Weight 100.052 nRing 1
Solubility: LogS 0.579 nHRing 1
Solubility: LogP -0.085 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 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 8 No. of Saturated Hetero Cycles 1
No. of Carbon atom 5 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 15.2883
nHD 0 BPOL 10.6297
QED 0.439
Synth 3.567
Natural Product Likeliness 1.025
NR-PPAR-gamma 0.053
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.25
MDCK 0.0000296
BBB 0.745
PPB 0.169786
VDSS 1.09
FU 0.839613
CYP1A2-inh 0.051
CYP1A2-sub 0.647
CYP2c19-inh 0.026
CYP2c19-sub 0.698
CYP2c9-inh 0.006
CYP2c9-sub 0.265
CYP2d6-inh 0.006
CYP2d6-sub 0.481
CYP3a4-inh 0.005
CYP3a4-sub 0.231
CL 6.265
T12 0.896
hERG 0.015
Ames 0.677
ROA 0.318
SkinSen 0.36
Carcinogencity 0.308
EI 0.958
Respiratory 0.042
NR-Aromatase 0.012
Antiviral No
Prediction 0.940861