Chemoinformaics analysis of 2,4-DIHYDROXY-2,5-DIMETHYL-3(2H)-FURANONE


Molecular Weight 144.126 nRot 0
Heavy Atom Molecular Weight 136.062 nRig 7
Exact Molecular Weight 144.042 nRing 1
Solubility: LogS -1.001 nHRing 1
Solubility: LogP -0.453 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 10 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 18.5623
nHD 2 BPOL 10.6297
QED 0.454
Synth 4.196
Natural Product Likeliness 1.487
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.68
MDCK 0.0000454
BBB 0.936
PPB 0.176364
VDSS 0.618
FU 0.672337
CYP1A2-inh 0.025
CYP1A2-sub 0.802
CYP2c19-inh 0.03
CYP2c19-sub 0.782
CYP2c9-inh 0.005
CYP2c9-sub 0.058
CYP2d6-inh 0.004
CYP2d6-sub 0.193
CYP3a4-inh 0.005
CYP3a4-sub 0.501
CL 3.462
T12 0.621
hERG 0.019
Ames 0.148
ROA 0.02
SkinSen 0.409
Carcinogencity 0.018
EI 0.93
Respiratory 0.73
NR-Aromatase 0.102
Antiviral No
Prediction 0.945296