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


Molecular Weight 354.531 nRot 17
Heavy Atom Molecular Weight 316.227 nRig 7
Exact Molecular Weight 354.277 nRing 0
Solubility: LogS -2.979 nHRing 0
Solubility: LogP 3.079 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 63 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 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 63.6161
nHD 0 BPOL 43.3299
QED 0.662
Synth 1.411
Natural Product Likeliness -0.136
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.32
MDCK 0.0000401
BBB 0.687
PPB 0.883076
VDSS 1.031
FU 0.128871
CYP1A2-inh 0.98
CYP1A2-sub 0.31
CYP2c19-inh 0.931
CYP2c19-sub 0.24
CYP2c9-inh 0.468
CYP2c9-sub 0.335
CYP2d6-inh 0.025
CYP2d6-sub 0.154
CYP3a4-inh 0.033
CYP3a4-sub 0.366
CL 13.241
T12 0.89
hERG 0.132
Ames 0.067
ROA 0.072
SkinSen 0.576
Carcinogencity 0.343
EI 0.977
Respiratory 0.04
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.66085