Chemoinformaics analysis of 2,4,6-Heptanetrione


Molecular Weight 142.154 nRot 4
Heavy Atom Molecular Weight 132.074 nRig 3
Exact Molecular Weight 142.063 nRing 0
Solubility: LogS -0.493 nHRing 0
Solubility: LogP -0.521 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 20.7639
nHD 0 BPOL 12.6361
QED 0.537
Synth 2.459
Natural Product Likeliness 0.776
NR-PPAR-gamma 0.282
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.335
Pgp-sub 0.964
HIA 0.008
CACO-2 -4.926
MDCK 0.000019
BBB 0.439
PPB 0.380918
VDSS 0.389
FU 0.818962
CYP1A2-inh 0.013
CYP1A2-sub 0.358
CYP2c19-inh 0.026
CYP2c19-sub 0.274
CYP2c9-inh 0.011
CYP2c9-sub 0.616
CYP2d6-inh 0.002
CYP2d6-sub 0.248
CYP3a4-inh 0.007
CYP3a4-sub 0.272
CL 5.3
T12 0.93
hERG 0.089
Ames 0.057
ROA 0.645
SkinSen 0.936
Carcinogencity 0.017
EI 0.962
Respiratory 0.982
NR-Aromatase 0.005
Antiviral No
Prediction 0.941151