Chemoinformaics analysis of 2-(Methoxymethyl)furan


Molecular Weight 112.128 nRot 2
Heavy Atom Molecular Weight 104.064 nRig 5
Exact Molecular Weight 112.052 nRing 1
Solubility: LogS -0.55 nHRing 1
Solubility: LogP 0.866 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
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 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 2 APOL 16.9583
nHD 0 BPOL 11.4977
QED 0.577
Synth 1.938
Natural Product Likeliness -1.222
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.235
HIA 0.005
CACO-2 -4.24
MDCK 0.0000394
BBB 0.957
PPB 0.653841
VDSS 3.127
FU 0.520761
CYP1A2-inh 0.435
CYP1A2-sub 0.482
CYP2c19-inh 0.203
CYP2c19-sub 0.613
CYP2c9-inh 0.02
CYP2c9-sub 0.072
CYP2d6-inh 0.008
CYP2d6-sub 0.488
CYP3a4-inh 0.009
CYP3a4-sub 0.351
CL 8.154
T12 0.826
hERG 0.069
Ames 0.207
ROA 0.839
SkinSen 0.363
Carcinogencity 0.854
EI 0.988
Respiratory 0.758
NR-Aromatase 0.005
Antiviral No
Prediction 0.930575