Chemoinformaics analysis of 7-METHOXYARISTOLOCHIC-ACID-A


Molecular Weight 371.301 nRot 4
Heavy Atom Molecular Weight 358.197 nRig 22
Exact Molecular Weight 371.064 nRing 4
Solubility: LogS -4.188 nHRing 1
Solubility: LogP 3.503 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 2.665
Natural Product Likeliness 0.701
NR-PPAR-gamma 0.431
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0
HIA 0.004
CACO-2 -4.861
MDCK 0.0000367
BBB 0.027
PPB 0.921319
VDSS 0.635
FU 0.0824007
CYP1A2-inh 0.621
CYP1A2-sub 0.764
CYP2c19-inh 0.127
CYP2c19-sub 0.11
CYP2c9-inh 0.609
CYP2c9-sub 0.398
CYP2d6-inh 0.68
CYP2d6-sub 0.145
CYP3a4-inh 0.266
CYP3a4-sub 0.048
CL 4.783
T12 0.421
hERG 0.097
Ames 0.922
ROA 0.155
SkinSen 0.703
Carcinogencity 0.928
EI 0.312
Respiratory 0.935
NR-Aromatase 0.072
Antiviral Yes
Prediction 0.668888