Chemoinformaics analysis of DIACETYLOXYMERCURY


Molecular Weight 318.678 nRot 2
Heavy Atom Molecular Weight 312.63 nRig 25
Exact Molecular Weight 319.997 nRing 0
Solubility: LogS -2.738 nHRing 0
Solubility: LogP 7.017 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 18.9088
nHD 0 BPOL 17.9272
QED 0.161
Synth 4.295
Natural Product Likeliness 1.869
NR-PPAR-gamma 0.451
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.787
Pgp-sub 0.862
HIA 0.027
CACO-2 -4.889
MDCK 0.0000177
BBB 0.021
PPB 0.995
VDSS 0.802
FU 0.00562515
CYP1A2-inh 0.114
CYP1A2-sub 0.54
CYP2c19-inh 0.363
CYP2c19-sub 0.191
CYP2c9-inh 0.91
CYP2c9-sub 0.971
CYP2d6-inh 0.12
CYP2d6-sub 0.111
CYP3a4-inh 0.567
CYP3a4-sub 0.578
CL 10.511
T12 0.081
hERG 0.009
Ames 0.011
ROA 0.999
SkinSen 0.172
Carcinogencity 0.221
EI 0.152
Respiratory 0.494
NR-Aromatase 0.573
Antiviral No
Prediction 0.955667