Chemoinformaics analysis of Benzyl 2-methoxybenzoate


Molecular Weight 242.274 nRot 4
Heavy Atom Molecular Weight 228.162 nRig 13
Exact Molecular Weight 242.094 nRing 2
Solubility: LogS -3.521 nHRing 0
Solubility: LogP 3.174 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 36.7911
nHD 0 BPOL 18.3849
QED 0.773
Synth 1.375
Natural Product Likeliness -0.528
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.053
Pgp-sub 0
HIA 0.003
CACO-2 -4.572
MDCK 0.0000311
BBB 0.345
PPB 0.964688
VDSS 0.951
FU 0.0364088
CYP1A2-inh 0.984
CYP1A2-sub 0.843
CYP2c19-inh 0.973
CYP2c19-sub 0.141
CYP2c9-inh 0.832
CYP2c9-sub 0.435
CYP2d6-inh 0.284
CYP2d6-sub 0.357
CYP3a4-inh 0.235
CYP3a4-sub 0.363
CL 11.958
T12 0.793
hERG 0.166
Ames 0.04
ROA 0.007
SkinSen 0.452
Carcinogencity 0.612
EI 0.974
Respiratory 0.035
NR-Aromatase 0.021
Antiviral No
Prediction 0.691181