Chemoinformaics analysis of 5-Hydroxymethyldihydrofuran-2-one


Molecular Weight 116.116 nRot 1
Heavy Atom Molecular Weight 108.052 nRig 6
Exact Molecular Weight 116.047 nRing 1
Solubility: LogS 0.67 nHRing 1
Solubility: LogP -0.522 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 3 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 3 No. of Arom Bond 0
nHA 3 APOL 16.0903
nHD 1 BPOL 10.6297
QED 0.478
Synth 3.117
Natural Product Likeliness 2.644
NR-PPAR-gamma 0.13
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.004
HIA 0.006
CACO-2 -4.573
MDCK 0.00151019
BBB 0.821
PPB 0.143277
VDSS 0.688
FU 0.791219
CYP1A2-inh 0.024
CYP1A2-sub 0.088
CYP2c19-inh 0.018
CYP2c19-sub 0.176
CYP2c9-inh 0.003
CYP2c9-sub 0.299
CYP2d6-inh 0.005
CYP2d6-sub 0.321
CYP3a4-inh 0.016
CYP3a4-sub 0.187
CL 6.205
T12 0.927
hERG 0.009
Ames 0.082
ROA 0.012
SkinSen 0.316
Carcinogencity 0.428
EI 0.281
Respiratory 0.033
NR-Aromatase 0.006
Antiviral No
Prediction 0.967727