Chemoinformaics analysis of Maleic anhydride


Molecular Weight 98.057 nRot 0
Heavy Atom Molecular Weight 96.041 nRig 7
Exact Molecular Weight 98.0004 nRing 1
Solubility: LogS 0.248 nHRing 1
Solubility: LogP 0.191 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 9 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 2 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 10.4196
nHD 0 BPOL 5.47841
QED 0.306
Synth 3.131
Natural Product Likeliness 1.447
NR-PPAR-gamma 0.735
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.008
CACO-2 -4.525
MDCK 0.0000312
BBB 0.983
PPB 0.249782
VDSS 0.353
FU 0.739495
CYP1A2-inh 0.518
CYP1A2-sub 0.08
CYP2c19-inh 0.167
CYP2c19-sub 0.162
CYP2c9-inh 0.112
CYP2c9-sub 0.78
CYP2d6-inh 0.004
CYP2d6-sub 0.315
CYP3a4-inh 0.015
CYP3a4-sub 0.195
CL 6.975
T12 0.939
hERG 0.001
Ames 0.099
ROA 0.974
SkinSen 0.953
Carcinogencity 0.279
EI 0.869
Respiratory 0.747
NR-Aromatase 0.305
Antiviral No
Prediction 0.921877