Chemoinformaics analysis of FUMARIC-ACID-MONOMETHYLESTER


Molecular Weight 398.499 nRot 6
Heavy Atom Molecular Weight 368.259 nRig 20
Exact Molecular Weight 398.209 nRing 3
Solubility: LogS -4.87 nHRing 1
Solubility: LogP 4.725 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 5 No. of Arom Bond 11
nHA 4 APOL 64.0938
nHD 1 BPOL 35.3042
QED 0.519
Synth 3.849
Natural Product Likeliness 1.787
NR-PPAR-gamma 0.864
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.012
Pgp-sub 0.018
HIA 0.004
CACO-2 -4.933
MDCK 0.0000208
BBB 0.012
PPB 0.992981
VDSS 0.968
FU 0.0250244
CYP1A2-inh 0.173
CYP1A2-sub 0.867
CYP2c19-inh 0.217
CYP2c19-sub 0.516
CYP2c9-inh 0.42
CYP2c9-sub 0.96
CYP2d6-inh 0.063
CYP2d6-sub 0.742
CYP3a4-inh 0.08
CYP3a4-sub 0.222
CL 9.69
T12 0.471
hERG 0.031
Ames 0.008
ROA 0.103
SkinSen 0.04
Carcinogencity 0.287
EI 0.014
Respiratory 0.046
NR-Aromatase 0.075
Antiviral No
Prediction 0.61832