Chemoinformaics analysis of 2-Acetyl-1-methylpyrrole


Molecular Weight 123.155 nRot 1
Heavy Atom Molecular Weight 114.083 nRig 6
Exact Molecular Weight 123.068 nRing 1
Solubility: LogS -1.16 nHRing 1
Solubility: LogP 1.195 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
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 5
No. of Oxygen atom 1 No. of Arom Bond 5
nHA 2 APOL 19.5931
nHD 0 BPOL 11.6069
QED 0.515
Synth 2.315
Natural Product Likeliness -1.287
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.014
HIA 0.008
CACO-2 -4.522
MDCK 0.0000351
BBB 0.963
PPB 0.204645
VDSS 1.633
FU 0.750009
CYP1A2-inh 0.958
CYP1A2-sub 0.939
CYP2c19-inh 0.535
CYP2c19-sub 0.727
CYP2c9-inh 0.048
CYP2c9-sub 0.348
CYP2d6-inh 0.006
CYP2d6-sub 0.55
CYP3a4-inh 0.012
CYP3a4-sub 0.266
CL 9.17
T12 0.773
hERG 0.012
Ames 0.079
ROA 0.708
SkinSen 0.116
Carcinogencity 0.673
EI 0.845
Respiratory 0.217
NR-Aromatase 0.004
Antiviral No
Prediction 0.922172