Chemoinformaics analysis of 2-deoxo-2-(acetyloxy)-9-oxoageraphorone


Molecular Weight 278.392 nRot 2
Heavy Atom Molecular Weight 252.184 nRig 13
Exact Molecular Weight 278.188 nRing 2
Solubility: LogS -2.713 nHRing 0
Solubility: LogP 2.899 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 48.1326
nHD 0 BPOL 29.5554
QED 0.574
Synth 4.315
Natural Product Likeliness 2.301
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.024
Pgp-sub 0.003
HIA 0.028
CACO-2 -4.556
MDCK 0.0000134
BBB 0.977
PPB 0.912112
VDSS 1.102
FU 0.0568343
CYP1A2-inh 0.063
CYP1A2-sub 0.172
CYP2c19-inh 0.029
CYP2c19-sub 0.92
CYP2c9-inh 0.166
CYP2c9-sub 0.224
CYP2d6-inh 0.002
CYP2d6-sub 0.24
CYP3a4-inh 0.206
CYP3a4-sub 0.605
CL 11.474
T12 0.154
hERG 0.009
Ames 0.018
ROA 0.38
SkinSen 0.04
Carcinogencity 0.084
EI 0.023
Respiratory 0.229
NR-Aromatase 0.002
Antiviral Yes
Prediction 0.67155