Chemoinformaics analysis of AURANTIAMIDE ACETATE


Molecular Weight 444.531 nRot 10
Heavy Atom Molecular Weight 416.307 nRig 21
Exact Molecular Weight 444.205 nRing 3
Solubility: LogS -4.418 nHRing 0
Solubility: LogP 3.62 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 3
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 18
No. of Oxygen atom 4 No. of Arom Bond 18
nHA 4 APOL 69.1682
nHD 2 BPOL 33.5698
QED 0.47
Synth 2.692
Natural Product Likeliness 0.014
NR-PPAR-gamma 0.513
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.75
Pgp-sub 0.003
HIA 0.546
CACO-2 -4.971
MDCK 0.00015925
BBB 0.114
PPB 0.963161
VDSS 0.424
FU 0.0397572
CYP1A2-inh 0.331
CYP1A2-sub 0.055
CYP2c19-inh 0.875
CYP2c19-sub 0.065
CYP2c9-inh 0.938
CYP2c9-sub 0.156
CYP2d6-inh 0.351
CYP2d6-sub 0.273
CYP3a4-inh 0.923
CYP3a4-sub 0.509
CL 2.01
T12 0.716
hERG 0.578
Ames 0.785
ROA 0.039
SkinSen 0.3
Carcinogencity 0.484
EI 0.009
Respiratory 0.009
NR-Aromatase 0.017
Antiviral Yes
Prediction 0.662653