Chemoinformaics analysis of 1-O-BUTYL 2-O-(4-METHYLPENTYL) OXALATE


Molecular Weight 230.304 nRot 7
Heavy Atom Molecular Weight 208.128 nRig 0
Exact Molecular Weight 230.152 nRing 0
Solubility: LogS -4.956 nHRing 0
Solubility: LogP 5.18 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 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 12 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 37.9174
nHD 0 BPOL 27.2786
QED 0.526
Synth 2.392
Natural Product Likeliness 1.009
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.003
HIA 0.002
CACO-2 -4.268
MDCK 0.0000167
BBB 0.765
PPB 0.966498
VDSS 2.712
FU 0.0288975
CYP1A2-inh 0.939
CYP1A2-sub 0.762
CYP2c19-inh 0.485
CYP2c19-sub 0.809
CYP2c9-inh 0.476
CYP2c9-sub 0.716
CYP2d6-inh 0.391
CYP2d6-sub 0.24
CYP3a4-inh 0.213
CYP3a4-sub 0.153
CL 6.786
T12 0.271
hERG 0.057
Ames 0.005
ROA 0.043
SkinSen 0.657
Carcinogencity 0.054
EI 0.984
Respiratory 0.426
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.671362