Chemoinformaics analysis of 2-O-CYCLOBUTYL 1-O-OCTADECYL OXALATE


Molecular Weight 396.612 nRot 18
Heavy Atom Molecular Weight 352.26 nRig 1
Exact Molecular Weight 396.324 nRing 1
Solubility: LogS -1.739 nHRing 0
Solubility: LogP 2.149 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 72 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 72.6269
nHD 0 BPOL 49.3491
QED 0.568
Synth 2.06
Natural Product Likeliness 1.085
NR-PPAR-gamma 0.077
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.005
HIA 0.003
CACO-2 -4.286
MDCK 0.0000304
BBB 0.998
PPB 0.468367
VDSS 0.927
FU 0.559859
CYP1A2-inh 0.536
CYP1A2-sub 0.732
CYP2c19-inh 0.156
CYP2c19-sub 0.844
CYP2c9-inh 0.225
CYP2c9-sub 0.948
CYP2d6-inh 0.005
CYP2d6-sub 0.392
CYP3a4-inh 0.014
CYP3a4-sub 0.207
CL 10.247
T12 0.877
hERG 0.014
Ames 0.015
ROA 0.039
SkinSen 0.148
Carcinogencity 0.037
EI 0.982
Respiratory 0.078
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.618114