Chemoinformaics analysis of Aristolochic acid IV


Molecular Weight 371.301 nRot 4
Heavy Atom Molecular Weight 358.197 nRig 22
Exact Molecular Weight 371.064 nRing 4
Solubility: LogS -4.389 nHRing 1
Solubility: LogP 3.901 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 3
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 8 No. of Arom Bond 16
nHA 7 APOL 46.2443
nHD 1 BPOL 22.0197
QED 0.421
Synth 2.673
Natural Product Likeliness 0.641
NR-PPAR-gamma 0.584
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0
HIA 0.004
CACO-2 -4.828
MDCK 0.0000332
BBB 0.024
PPB 0.918941
VDSS 0.737
FU 0.0853338
CYP1A2-inh 0.745
CYP1A2-sub 0.756
CYP2c19-inh 0.144
CYP2c19-sub 0.1
CYP2c9-inh 0.578
CYP2c9-sub 0.637
CYP2d6-inh 0.729
CYP2d6-sub 0.161
CYP3a4-inh 0.231
CYP3a4-sub 0.04
CL 6.026
T12 0.429
hERG 0.059
Ames 0.917
ROA 0.058
SkinSen 0.771
Carcinogencity 0.914
EI 0.473
Respiratory 0.936
NR-Aromatase 0.065
Antiviral Yes
Prediction 0.660983