Chemoinformaics analysis of Ethylenimine quinone


Molecular Weight 190.202 nRot 2
Heavy Atom Molecular Weight 180.122 nRig 44
Exact Molecular Weight 190.074 nRing 3
Solubility: LogS -8.208 nHRing 2
Solubility: LogP 6.802 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 2
No. of Carbon atom 10 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 4 APOL 27.1719
nHD 0 BPOL 15.1881
QED 0.223
Synth 6.024
Natural Product Likeliness 1.827
NR-PPAR-gamma 0.014
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.999
Pgp-sub 0.973
HIA 0.02
CACO-2 -5.688
MDCK 0.0000183
BBB 0.197
PPB 0.870259
VDSS 0.584
FU 0.0429527
CYP1A2-inh 0.071
CYP1A2-sub 0.952
CYP2c19-inh 0.13
CYP2c19-sub 0.949
CYP2c9-inh 0.086
CYP2c9-sub 0.765
CYP2d6-inh 0.001
CYP2d6-sub 0.93
CYP3a4-inh 0.102
CYP3a4-sub 0.95
CL 6.617
T12 0.052
hERG 0.957
Ames 0.086
ROA 0.985
SkinSen 0.903
Carcinogencity 0.055
EI 0.004
Respiratory 0.521
NR-Aromatase 0.097
Antiviral No
Prediction 0.873814