Chemoinformaics analysis of 8-Methyl-7-propanoylindolizino[1,2-b]quinolin-9(11h)-one


Molecular Weight 304.349 nRot 2
Heavy Atom Molecular Weight 288.221 nRig 22
Exact Molecular Weight 304.121 nRing 4
Solubility: LogS -6.798 nHRing 3
Solubility: LogP 3.76 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 16
No. of Oxygen atom 2 No. of Arom Bond 17
nHA 4 APOL 46.2027
nHD 0 BPOL 20.6373
QED 0.534
Synth 2.485
Natural Product Likeliness -0.127
NR-PPAR-gamma 0.292
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.694
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.776
MDCK 0.0000255
BBB 0.399
PPB 0.95336
VDSS 0.613
FU 0.015264
CYP1A2-inh 0.894
CYP1A2-sub 0.654
CYP2c19-inh 0.779
CYP2c19-sub 0.136
CYP2c9-inh 0.822
CYP2c9-sub 0.352
CYP2d6-inh 0.111
CYP2d6-sub 0.586
CYP3a4-inh 0.589
CYP3a4-sub 0.206
CL 5.961
T12 0.19
hERG 0.134
Ames 0.514
ROA 0.053
SkinSen 0.044
Carcinogencity 0.437
EI 0.231
Respiratory 0.221
NR-Aromatase 0.805
Antiviral Yes
Prediction 0.73469