Chemoinformaics analysis of 1(+) Ascorbic Acid 2,6-dihexadecanoate


Molecular Weight 652.954 nRot 32
Heavy Atom Molecular Weight 584.41 nRig 7
Exact Molecular Weight 652.491 nRing 1
Solubility: LogS -2.766 nHRing 1
Solubility: LogP 11.35 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 114 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 46 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 68 No. of Saturated Hetero Cycles 0
No. of Carbon atom 38 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 115.218
nHD 2 BPOL 76.0301
QED 0.052
Synth 3.467
Natural Product Likeliness 0.417
NR-PPAR-gamma 0.972
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.022
Pgp-sub 0.559
HIA 0.016
CACO-2 -5.079
MDCK 0.00000453
BBB 0.001
PPB 0.988353
VDSS 2.288
FU 0.00893704
CYP1A2-inh 0.046
CYP1A2-sub 0.12
CYP2c19-inh 0.171
CYP2c19-sub 0.041
CYP2c9-inh 0.054
CYP2c9-sub 0.997
CYP2d6-inh 0.027
CYP2d6-sub 0.013
CYP3a4-inh 0.173
CYP3a4-sub 0.011
CL 3.904
T12 0.163
hERG 0.004
Ames 0.01
ROA 0.16
SkinSen 0.955
Carcinogencity 0.046
EI 0.698
Respiratory 0.741
NR-Aromatase 0.144
Antiviral No
Prediction 0.67093