Chemoinformaics analysis of 5-METHOXYCARBONYLOXYPENTYL METHYL CARBONATE


Molecular Weight 220.221 nRot 6
Heavy Atom Molecular Weight 204.093 nRig 2
Exact Molecular Weight 220.095 nRing 0
Solubility: LogS -1.004 nHRing 0
Solubility: LogP 0.759 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 30.5107
nHD 0 BPOL 24.7313
QED 0.501
Synth 2.208
Natural Product Likeliness 0.193
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.009
HIA 0.003
CACO-2 -4.621
MDCK 0.0000533
BBB 0.944
PPB 0.180875
VDSS 0.953
FU 0.802671
CYP1A2-inh 0.383
CYP1A2-sub 0.475
CYP2c19-inh 0.346
CYP2c19-sub 0.798
CYP2c9-inh 0.035
CYP2c9-sub 0.08
CYP2d6-inh 0.012
CYP2d6-sub 0.191
CYP3a4-inh 0.225
CYP3a4-sub 0.3
CL 9.746
T12 0.762
hERG 0.015
Ames 0.009
ROA 0.01
SkinSen 0.907
Carcinogencity 0.009
EI 0.926
Respiratory 0.28
NR-Aromatase 0.011
Antiviral No
Prediction 0.911772