Chemoinformaics analysis of Aristolochic acid II


Molecular Weight 311.249 nRot 2
Heavy Atom Molecular Weight 302.177 nRig 22
Exact Molecular Weight 311.043 nRing 4
Solubility: LogS -4.005 nHRing 1
Solubility: LogP 3.72 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 3
nHetero 7 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 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 6 No. of Arom Bond 16
nHA 5 APOL 38.6331
nHD 1 BPOL 14.5349
QED 0.443
Synth 2.508
Natural Product Likeliness 0.458
NR-PPAR-gamma 0.671
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.004
CACO-2 -4.797
MDCK 0.0000691
BBB 0.177
PPB 0.975125
VDSS 0.365
FU 0.0177194
CYP1A2-inh 0.883
CYP1A2-sub 0.135
CYP2c19-inh 0.167
CYP2c19-sub 0.064
CYP2c9-inh 0.622
CYP2c9-sub 0.267
CYP2d6-inh 0.755
CYP2d6-sub 0.134
CYP3a4-inh 0.304
CYP3a4-sub 0.032
CL 2.532
T12 0.492
hERG 0.117
Ames 0.966
ROA 0.035
SkinSen 0.927
Carcinogencity 0.923
EI 0.857
Respiratory 0.934
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.693551