Chemoinformaics analysis of ARISTOLOCHIC-ACID-II


Molecular Weight 488.709 nRot 2
Heavy Atom Molecular Weight 440.325 nRig 27
Exact Molecular Weight 488.35 nRing 5
Solubility: LogS -3.641 nHRing 0
Solubility: LogP 4.285 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 86.1161
nHD 4 BPOL 49.0219
QED 0.402
Synth 4.924
Natural Product Likeliness 3.315
NR-PPAR-gamma 0.851
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.049
CACO-2 -5.35
MDCK 0.000019
BBB 0.625
PPB 0.96767
VDSS 0.673
FU 0.0487691
CYP1A2-inh 0.003
CYP1A2-sub 0.335
CYP2c19-inh 0.005
CYP2c19-sub 0.908
CYP2c9-inh 0.052
CYP2c9-sub 0.324
CYP2d6-inh 0.005
CYP2d6-sub 0.213
CYP3a4-inh 0.114
CYP3a4-sub 0.156
CL 2.487
T12 0.059
hERG 0.002
Ames 0.035
ROA 0.1
SkinSen 0.007
Carcinogencity 0.069
EI 0.014
Respiratory 0.913
NR-Aromatase 0.854
Antiviral Yes
Prediction 0.602406