Chemoinformaics analysis of 6alpha-Acetoxy-16-oxoazadirone


Molecular Weight 508.611 nRot 3
Heavy Atom Molecular Weight 472.323 nRig 29
Exact Molecular Weight 508.246 nRing 5
Solubility: LogS -4.615 nHRing 1
Solubility: LogP 3.063 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 73 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 7 No. of Arom Bond 5
nHA 7 APOL 79.7186
nHD 0 BPOL 44.7955
QED 0.532
Synth 5.163
Natural Product Likeliness 3.16
NR-PPAR-gamma 0.204
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.001
HIA 0.012
CACO-2 -5.236
MDCK 0.0000377
BBB 0.118
PPB 0.866178
VDSS 2.136
FU 0.143955
CYP1A2-inh 0.023
CYP1A2-sub 0.094
CYP2c19-inh 0.134
CYP2c19-sub 0.667
CYP2c9-inh 0.43
CYP2c9-sub 0.03
CYP2d6-inh 0.289
CYP2d6-sub 0.036
CYP3a4-inh 0.883
CYP3a4-sub 0.783
CL 3.354
T12 0.431
hERG 0.317
Ames 0.007
ROA 0.954
SkinSen 0.229
Carcinogencity 0.123
EI 0.01
Respiratory 0.98
NR-Aromatase 0.446
Antiviral Yes
Prediction 0.831586