Chemoinformaics analysis of 9-Deoxygoniopypyrone


Molecular Weight 234.251 nRot 1
Heavy Atom Molecular Weight 220.139 nRig 7
Exact Molecular Weight 234.089 nRing 3
Solubility: LogS -1.917 nHRing 2
Solubility: LogP 1.637 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 2
No. of Carbon atom 13 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 34.2531
nHD 1 BPOL 18.3849
QED 0.602
Synth 1.341
Natural Product Likeliness -0.445
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.38
MDCK 0.0000272
BBB 0.733
PPB 0.686086
VDSS 0.748
FU 0.274169
CYP1A2-inh 0.971
CYP1A2-sub 0.944
CYP2c19-inh 0.842
CYP2c19-sub 0.711
CYP2c9-inh 0.207
CYP2c9-sub 0.794
CYP2d6-inh 0.04
CYP2d6-sub 0.832
CYP3a4-inh 0.042
CYP3a4-sub 0.349
CL 7.715
T12 0.83
hERG 0.089
Ames 0.138
ROA 0.098
SkinSen 0.217
Carcinogencity 0.771
EI 0.991
Respiratory 0.149
NR-Aromatase 0.007
Antiviral No
Prediction 0.647664