Chemoinformaics analysis of 1 – [[[(2- aminoethoxy) hydroxyphosphinyl]oxy]methyl]1-,2-ethandiylester


Molecular Weight 663.918 nRot 35
Heavy Atom Molecular Weight 593.358 nRig 4
Exact Molecular Weight 663.484 nRing 0
Solubility: LogS -4.51 nHRing 0
Solubility: LogP 8.957 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 115 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 45 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 116.272
nHD 2 BPOL 87.0425
QED 0.04
Synth 3.719
Natural Product Likeliness 0.342
NR-PPAR-gamma 0.805
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.007
HIA 0.011
CACO-2 -5.181
MDCK 0.0000241
BBB 0.005
PPB 0.972403
VDSS 0.74
FU 0.0105614
CYP1A2-inh 0.057
CYP1A2-sub 0.133
CYP2c19-inh 0.323
CYP2c19-sub 0.047
CYP2c9-inh 0.104
CYP2c9-sub 0.971
CYP2d6-inh 0.024
CYP2d6-sub 0.026
CYP3a4-inh 0.657
CYP3a4-sub 0.019
CL 2.326
T12 0.102
hERG 0.802
Ames 0.02
ROA 0.001
SkinSen 0.977
Carcinogencity 0.201
EI 0.065
Respiratory 0.354
NR-Aromatase 0.161
Antiviral No
Prediction 0.664162