Chemoinformaics analysis of 3-Amino-4,5-dimethyl-2(5H)-furanone


Molecular Weight 127.143 nRot 0
Heavy Atom Molecular Weight 118.071 nRig 5
Exact Molecular Weight 127.063 nRing 1
Solubility: LogS -0.856 nHRing 1
Solubility: LogP 0.529 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 18.7251
nHD 1 BPOL 11.0629
QED 0.55
Synth 3.176
Natural Product Likeliness 0.16
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.125
HIA 0.004
CACO-2 -4.718
MDCK 0.000603383
BBB 0.29
PPB 0.767783
VDSS 1.031
FU 0.518545
CYP1A2-inh 0.101
CYP1A2-sub 0.49
CYP2c19-inh 0.032
CYP2c19-sub 0.737
CYP2c9-inh 0.018
CYP2c9-sub 0.572
CYP2d6-inh 0.015
CYP2d6-sub 0.672
CYP3a4-inh 0.004
CYP3a4-sub 0.238
CL 13.154
T12 0.737
hERG 0.003
Ames 0.009
ROA 0.199
SkinSen 0.354
Carcinogencity 0.687
EI 0.964
Respiratory 0.172
NR-Aromatase 0.792
Antiviral No
Prediction 0.939761