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


Molecular Weight 242.315 nRot 9
Heavy Atom Molecular Weight 220.139 nRig 2
Exact Molecular Weight 242.152 nRing 0
Solubility: LogS -1.49 nHRing 0
Solubility: LogP 1.691 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 39.5874
nHD 0 BPOL 27.2786
QED 0.386
Synth 2.867
Natural Product Likeliness 2.462
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.009
HIA 0.01
CACO-2 -4.247
MDCK 0.0000305
BBB 0.999
PPB 0.562047
VDSS 1.14
FU 0.434004
CYP1A2-inh 0.672
CYP1A2-sub 0.772
CYP2c19-inh 0.151
CYP2c19-sub 0.845
CYP2c9-inh 0.029
CYP2c9-sub 0.861
CYP2d6-inh 0.02
CYP2d6-sub 0.772
CYP3a4-inh 0.013
CYP3a4-sub 0.218
CL 6.085
T12 0.753
hERG 0.016
Ames 0.457
ROA 0.955
SkinSen 0.958
Carcinogencity 0.833
EI 0.992
Respiratory 0.959
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.687969