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


Molecular Weight 284.396 nRot 12
Heavy Atom Molecular Weight 256.172 nRig 1
Exact Molecular Weight 284.199 nRing 0
Solubility: LogS -1.925 nHRing 0
Solubility: LogP 2.392 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 48.5982
nHD 0 BPOL 33.2978
QED 0.562
Synth 2.9
Natural Product Likeliness 1.84
NR-PPAR-gamma 0.055
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.023
HIA 0.008
CACO-2 -4.237
MDCK 0.0000329
BBB 0.988
PPB 0.664767
VDSS 1.067
FU 0.445713
CYP1A2-inh 0.298
CYP1A2-sub 0.89
CYP2c19-inh 0.062
CYP2c19-sub 0.825
CYP2c9-inh 0.018
CYP2c9-sub 0.703
CYP2d6-inh 0.009
CYP2d6-sub 0.767
CYP3a4-inh 0.021
CYP3a4-sub 0.204
CL 12.08
T12 0.763
hERG 0.016
Ames 0.017
ROA 0.04
SkinSen 0.859
Carcinogencity 0.065
EI 0.992
Respiratory 0.167
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.637782