Chemoinformaics analysis of Aristolochic acids


Molecular Weight 380.396 nRot 3
Heavy Atom Molecular Weight 360.236 nRig 1
Exact Molecular Weight 380.126 nRing 4
Solubility: LogS -6.199 nHRing 2
Solubility: LogP 6.123 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 54.8879
nHD 1 BPOL 27.8761
QED 0.361
Synth 1.724
Natural Product Likeliness 0.23
NR-PPAR-gamma 0.095
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.152
Pgp-sub 0.004
HIA 0.002
CACO-2 -4.627
MDCK 0.0000196
BBB 0.279
PPB 0.971767
VDSS 1.178
FU 0.0203364
CYP1A2-inh 0.937
CYP1A2-sub 0.207
CYP2c19-inh 0.661
CYP2c19-sub 0.085
CYP2c9-inh 0.413
CYP2c9-sub 0.868
CYP2d6-inh 0.106
CYP2d6-sub 0.068
CYP3a4-inh 0.418
CYP3a4-sub 0.095
CL 8.136
T12 0.424
hERG 0.245
Ames 0.005
ROA 0.052
SkinSen 0.945
Carcinogencity 0.115
EI 0.979
Respiratory 0.793
NR-Aromatase 0.05
Antiviral Yes
Prediction 0.709265