Chemoinformaics analysis of MONOMETHYL FUMARATE


Molecular Weight 130.099 nRot 2
Heavy Atom Molecular Weight 124.051 nRig 3
Exact Molecular Weight 130.027 nRing 0
Solubility: LogS 0.338 nHRing 0
Solubility: LogP 0.219 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
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 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 3 APOL 15.5588
nHD 1 BPOL 9.49124
QED 0.415
Synth 2.151
Natural Product Likeliness 0.973
NR-PPAR-gamma 0.027
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.004
HIA 0.191
CACO-2 -5.379
MDCK 0.0000212
BBB 0.981
PPB 0.184474
VDSS 0.279
FU 0.701868
CYP1A2-inh 0.028
CYP1A2-sub 0.18
CYP2c19-inh 0.041
CYP2c19-sub 0.056
CYP2c9-inh 0.095
CYP2c9-sub 0.501
CYP2d6-inh 0.071
CYP2d6-sub 0.151
CYP3a4-inh 0.015
CYP3a4-sub 0.087
CL 5.11
T12 0.916
hERG 0.008
Ames 0.033
ROA 0.86
SkinSen 0.922
Carcinogencity 0.1
EI 0.756
Respiratory 0.432
NR-Aromatase 0.091
Antiviral No
Prediction 0.961135