Chemoinformaics analysis of AURANTIAMIDE BENZOATE


Molecular Weight 506.602 nRot 11
Heavy Atom Molecular Weight 476.362 nRig 27
Exact Molecular Weight 506.221 nRing 4
Solubility: LogS -4.685 nHRing 0
Solubility: LogP 4.861 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 4
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 4 No. of Arom Bond 24
nHA 4 APOL 78.8518
nHD 2 BPOL 35.5762
QED 0.291
Synth 2.756
Natural Product Likeliness -0.162
NR-PPAR-gamma 0.768
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.969
Pgp-sub 0.033
HIA 0.706
CACO-2 -5
MDCK 0.000133685
BBB 0.105
PPB 1.01714
VDSS 0.473
FU 0.0062187
CYP1A2-inh 0.328
CYP1A2-sub 0.052
CYP2c19-inh 0.938
CYP2c19-sub 0.056
CYP2c9-inh 0.969
CYP2c9-sub 0.104
CYP2d6-inh 0.46
CYP2d6-sub 0.34
CYP3a4-inh 0.951
CYP3a4-sub 0.344
CL 3.196
T12 0.586
hERG 0.808
Ames 0.124
ROA 0.015
SkinSen 0.36
Carcinogencity 0.596
EI 0.009
Respiratory 0.013
NR-Aromatase 0.055
Antiviral Yes
Prediction 0.681636