Chemoinformaics analysis of 3-Ethyl-4-methyl-1H-pyrrole-2,5-dione


Molecular Weight 139.154 nRot 1
Heavy Atom Molecular Weight 130.082 nRig 2
Exact Molecular Weight 139.063 nRing 1
Solubility: LogS -5.439 nHRing 1
Solubility: LogP 7.298 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 20.3951
nHD 1 BPOL 11.3349
QED 0.291
Synth 2.144
Natural Product Likeliness 1.051
NR-PPAR-gamma 0.969
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.009
CACO-2 -4.862
MDCK 0.0000222
BBB 0.119
PPB 0.988299
VDSS 0.643
FU 0.0117434
CYP1A2-inh 0.32
CYP1A2-sub 0.17
CYP2c19-inh 0.236
CYP2c19-sub 0.065
CYP2c9-inh 0.245
CYP2c9-sub 0.988
CYP2d6-inh 0.004
CYP2d6-sub 0.051
CYP3a4-inh 0.053
CYP3a4-sub 0.016
CL 2.796
T12 0.493
hERG 0.03
Ames 0.005
ROA 0.013
SkinSen 0.949
Carcinogencity 0.103
EI 0.986
Respiratory 0.708
NR-Aromatase 0.318
Antiviral No
Prediction 0.921191