Chemoinformaics analysis of 6alpha-Acetoxyazadirone


Molecular Weight 494.628 nRot 3
Heavy Atom Molecular Weight 456.324 nRig 28
Exact Molecular Weight 494.267 nRing 5
Solubility: LogS -4.703 nHRing 1
Solubility: LogP 3.796 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 74 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 38 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 6 No. of Arom Bond 5
nHA 6 APOL 80.2501
nHD 0 BPOL 45.9339
QED 0.391
Synth 5.056
Natural Product Likeliness 3.291
NR-PPAR-gamma 0.078
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.999
Pgp-sub 0
HIA 0.011
CACO-2 -5.081
MDCK 0.0000311
BBB 0.089
PPB 0.918467
VDSS 2.65
FU 0.0723313
CYP1A2-inh 0.044
CYP1A2-sub 0.085
CYP2c19-inh 0.252
CYP2c19-sub 0.599
CYP2c9-inh 0.613
CYP2c9-sub 0.046
CYP2d6-inh 0.772
CYP2d6-sub 0.06
CYP3a4-inh 0.894
CYP3a4-sub 0.624
CL 2.892
T12 0.448
hERG 0.501
Ames 0.008
ROA 0.968
SkinSen 0.104
Carcinogencity 0.083
EI 0.015
Respiratory 0.978
NR-Aromatase 0.575
Antiviral Yes
Prediction 0.808553