Chemoinformaics analysis of 5-Hydroxymethylfurfural


Molecular Weight 126.111 nRot 2
Heavy Atom Molecular Weight 120.063 nRig 6
Exact Molecular Weight 126.032 nRing 1
Solubility: LogS -0.287 nHRing 1
Solubility: LogP 0.148 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 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 5
No. of Oxygen atom 3 No. of Arom Bond 5
nHA 3 APOL 16.4268
nHD 1 BPOL 8.62324
QED 0.59
Synth 2.491
Natural Product Likeliness 0.618
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.214
HIA 0.013
CACO-2 -4.677
MDCK 0.0000353
BBB 0.787
PPB 0.503567
VDSS 0.876
FU 0.751835
CYP1A2-inh 0.473
CYP1A2-sub 0.117
CYP2c19-inh 0.052
CYP2c19-sub 0.101
CYP2c9-inh 0.011
CYP2c9-sub 0.487
CYP2d6-inh 0.002
CYP2d6-sub 0.684
CYP3a4-inh 0.005
CYP3a4-sub 0.231
CL 7.185
T12 0.876
hERG 0.03
Ames 0.866
ROA 0.063
SkinSen 0.274
Carcinogencity 0.922
EI 0.986
Respiratory 0.319
NR-Aromatase 0.008
Antiviral No
Prediction 0.917019