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


Molecular Weight 312.45 nRot 14
Heavy Atom Molecular Weight 280.194 nRig 0
Exact Molecular Weight 312.23 nRing 0
Solubility: LogS -4.421 nHRing 0
Solubility: LogP 4.184 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 4 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 18 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 54.6054
nHD 0 BPOL 37.3106
QED 0.529
Synth 2.436
Natural Product Likeliness 0.86
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.005
HIA 0.005
CACO-2 -4.193
MDCK 0.0000195
BBB 0.922
PPB 0.940029
VDSS 1.987
FU 0.0603056
CYP1A2-inh 0.775
CYP1A2-sub 0.86
CYP2c19-inh 0.162
CYP2c19-sub 0.937
CYP2c9-inh 0.425
CYP2c9-sub 0.503
CYP2d6-inh 0.014
CYP2d6-sub 0.176
CYP3a4-inh 0.084
CYP3a4-sub 0.402
CL 10.666
T12 0.318
hERG 0.014
Ames 0.009
ROA 0.046
SkinSen 0.128
Carcinogencity 0.074
EI 0.992
Respiratory 0.117
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.608049