Chemoinformaics analysis of METHYL 2-[(2-ACETYLOXYPHENYL)METHYL-[2-[(2-ACETYLOXYPHENYL)METHYL-(2-METHOXY-2-OXOETHYL)AMINO]ETHYL]AMINO]ACETATE


Molecular Weight 500.548 nRot 13
Heavy Atom Molecular Weight 468.292 nRig 6
Exact Molecular Weight 500.216 nRing 2
Solubility: LogS -2.657 nHRing 0
Solubility: LogP 2.989 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 10 APOL 73.3734
nHD 0 BPOL 45.9386
QED 0.531
Synth 3.837
Natural Product Likeliness 1.844
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.045
HIA 0.01
CACO-2 -4.215
MDCK 0.0000247
BBB 0.965
PPB 0.865186
VDSS 1.279
FU 0.262923
CYP1A2-inh 0.085
CYP1A2-sub 0.529
CYP2c19-inh 0.033
CYP2c19-sub 0.808
CYP2c9-inh 0.072
CYP2c9-sub 0.905
CYP2d6-inh 0.006
CYP2d6-sub 0.751
CYP3a4-inh 0.045
CYP3a4-sub 0.384
CL 10.244
T12 0.443
hERG 0.005
Ames 0.008
ROA 0.049
SkinSen 0.071
Carcinogencity 0.056
EI 0.958
Respiratory 0.19
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.849888