Chemoinformaics analysis of Aristololactam A-II


Molecular Weight 265.268 nRot 1
Heavy Atom Molecular Weight 254.18 nRig 20
Exact Molecular Weight 265.074 nRing 4
Solubility: LogS -6.447 nHRing 1
Solubility: LogP 3.848 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 3
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 3 No. of Arom Bond 16
nHA 3 APOL 37.5607
nHD 2 BPOL 14.2093
QED 0.664
Synth 2.566
Natural Product Likeliness 1.259
NR-PPAR-gamma 0.951
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.139
HIA 0.01
CACO-2 -5.042
MDCK 0.0000106
BBB 0.078
PPB 0.947196
VDSS 0.6
FU 0.0618021
CYP1A2-inh 0.982
CYP1A2-sub 0.879
CYP2c19-inh 0.262
CYP2c19-sub 0.137
CYP2c9-inh 0.634
CYP2c9-sub 0.858
CYP2d6-inh 0.703
CYP2d6-sub 0.278
CYP3a4-inh 0.389
CYP3a4-sub 0.103
CL 2.489
T12 0.417
hERG 0.049
Ames 0.804
ROA 0.035
SkinSen 0.926
Carcinogencity 0.706
EI 0.894
Respiratory 0.825
NR-Aromatase 0.128
Antiviral Yes
Prediction 0.691472