Chemoinformaics analysis of 1-O-PENTADECYL 2-O-PROP-2-ENYL OXALATE


Molecular Weight 340.504 nRot 16
Heavy Atom Molecular Weight 304.216 nRig 7
Exact Molecular Weight 340.261 nRing 0
Solubility: LogS -3.606 nHRing 0
Solubility: LogP 3.205 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 60.6125
nHD 0 BPOL 41.3235
QED 0.67
Synth 1.542
Natural Product Likeliness -0.003
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.37
MDCK 0.0000342
BBB 0.611
PPB 0.912044
VDSS 0.883
FU 0.086652
CYP1A2-inh 0.989
CYP1A2-sub 0.378
CYP2c19-inh 0.961
CYP2c19-sub 0.151
CYP2c9-inh 0.762
CYP2c9-sub 0.397
CYP2d6-inh 0.102
CYP2d6-sub 0.183
CYP3a4-inh 0.171
CYP3a4-sub 0.34
CL 12.922
T12 0.837
hERG 0.111
Ames 0.043
ROA 0.035
SkinSen 0.92
Carcinogencity 0.373
EI 0.98
Respiratory 0.047
NR-Aromatase 0.017
Antiviral Yes
Prediction 0.666562