Chemoinformaics analysis of 6-dehydrogingerdione


Molecular Weight 290.359 nRot 8
Heavy Atom Molecular Weight 268.183 nRig 9
Exact Molecular Weight 290.152 nRing 1
Solubility: LogS -3.265 nHRing 0
Solubility: LogP 2.912 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 46.2674
nHD 2 BPOL 24.6746
QED 0.429
Synth 2.26
Natural Product Likeliness 1.428
NR-PPAR-gamma 0.973
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.43
Pgp-sub 0.016
HIA 0.043
CACO-2 -4.718
MDCK 0.0000247
BBB 0.518
PPB 0.959693
VDSS 0.358
FU 0.0205471
CYP1A2-inh 0.922
CYP1A2-sub 0.898
CYP2c19-inh 0.693
CYP2c19-sub 0.574
CYP2c9-inh 0.778
CYP2c9-sub 0.932
CYP2d6-inh 0.028
CYP2d6-sub 0.865
CYP3a4-inh 0.362
CYP3a4-sub 0.296
CL 12.511
T12 0.943
hERG 0.042
Ames 0.512
ROA 0.72
SkinSen 0.928
Carcinogencity 0.668
EI 0.942
Respiratory 0.954
NR-Aromatase 0.111
Antiviral Yes
Prediction 0.713668