Chemoinformaics analysis of Aristololactam-glucoside


Molecular Weight 455.419 nRot 3
Heavy Atom Molecular Weight 434.251 nRig 30
Exact Molecular Weight 455.122 nRing 6
Solubility: LogS -4.542 nHRing 3
Solubility: LogP 1.038 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 33 No. of Aromatic Carbocycles 3
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 9 No. of Arom Bond 16
nHA 9 APOL 60.7307
nHD 4 BPOL 30.5893
QED 0.416
Synth 4.137
Natural Product Likeliness 1.312
NR-PPAR-gamma 0.792
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.415
HIA 0.163
CACO-2 -5.324
MDCK 0.0000321
BBB 0.151
PPB 0.832456
VDSS 1.024
FU 0.159277
CYP1A2-inh 0.059
CYP1A2-sub 0.673
CYP2c19-inh 0.02
CYP2c19-sub 0.836
CYP2c9-inh 0.003
CYP2c9-sub 0.537
CYP2d6-inh 0.029
CYP2d6-sub 0.196
CYP3a4-inh 0.52
CYP3a4-sub 0.111
CL 2.322
T12 0.224
hERG 0.004
Ames 0.645
ROA 0.029
SkinSen 0.075
Carcinogencity 0.923
EI 0.008
Respiratory 0.056
NR-Aromatase 0.565
Antiviral Yes
Prediction 0.746193