Chemoinformaics analysis of Methyl 2-Furoate


Molecular Weight 126.111 nRot 1
Heavy Atom Molecular Weight 120.063 nRig 6
Exact Molecular Weight 126.032 nRing 1
Solubility: LogS -1.529 nHRing 1
Solubility: LogP 1.112 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 0 BPOL 10.3592
QED 0.528
Synth 1.803
Natural Product Likeliness -0.985
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.003
HIA 0.008
CACO-2 -4.342
MDCK 0.0000264
BBB 0.694
PPB 0.789505
VDSS 1.94
FU 0.339664
CYP1A2-inh 0.936
CYP1A2-sub 0.77
CYP2c19-inh 0.546
CYP2c19-sub 0.26
CYP2c9-inh 0.102
CYP2c9-sub 0.373
CYP2d6-inh 0.013
CYP2d6-sub 0.323
CYP3a4-inh 0.015
CYP3a4-sub 0.244
CL 11.561
T12 0.884
hERG 0.107
Ames 0.124
ROA 0.836
SkinSen 0.134
Carcinogencity 0.756
EI 0.991
Respiratory 0.742
NR-Aromatase 0.008
Antiviral No
Prediction 0.918019