Chemoinformaics analysis of 4-Methoxybenzyl formate


Molecular Weight 166.176 nRot 4
Heavy Atom Molecular Weight 156.096 nRig 7
Exact Molecular Weight 166.063 nRing 1
Solubility: LogS -2.282 nHRing 0
Solubility: LogP 2.011 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 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 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 24.1039
nHD 0 BPOL 14.3721
QED 0.633
Synth 1.87
Natural Product Likeliness 0.379
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.329
MDCK 0.0000354
BBB 0.978
PPB 0.418286
VDSS 2.208
FU 0.42162
CYP1A2-inh 0.974
CYP1A2-sub 0.881
CYP2c19-inh 0.926
CYP2c19-sub 0.713
CYP2c9-inh 0.306
CYP2c9-sub 0.814
CYP2d6-inh 0.577
CYP2d6-sub 0.877
CYP3a4-inh 0.118
CYP3a4-sub 0.572
CL 10.204
T12 0.82
hERG 0.046
Ames 0.935
ROA 0.044
SkinSen 0.46
Carcinogencity 0.863
EI 0.886
Respiratory 0.035
NR-Aromatase 0.007
Antiviral No
Prediction 0.887149