Chemoinformaics analysis of [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate


Molecular Weight 867.152 nRot 40
Heavy Atom Molecular Weight 779.456 nRig 10
Exact Molecular Weight 866.588 nRing 1
Solubility: LogS -1.824 nHRing 0
Solubility: LogP 9.166 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 146 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 59 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 87 No. of Saturated Hetero Cycles 0
No. of Carbon atom 45 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 12 APOL 147.217
nHD 6 BPOL 104.667
QED 0.022
Synth 4.642
Natural Product Likeliness 0.449
NR-PPAR-gamma 0.915
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.053
HIA 0.514
CACO-2 -5.348
MDCK 0.00000238
BBB 0.003
PPB 0.971147
VDSS 0.747
FU 0.0111174
CYP1A2-inh 0.004
CYP1A2-sub 0.077
CYP2c19-inh 0.075
CYP2c19-sub 0.026
CYP2c9-inh 0.069
CYP2c9-sub 0.997
CYP2d6-inh 0.002
CYP2d6-sub 0.007
CYP3a4-inh 0.193
CYP3a4-sub 0.002
CL 1.09
T12 0.071
hERG 0.412
Ames 0.011
ROA 0
SkinSen 0.953
Carcinogencity 0.111
EI 0.009
Respiratory 0.277
NR-Aromatase 0.115
Antiviral Yes
Prediction 0.696574