Chemoinformaics analysis of Methyl 2-methoxybenzoate


Molecular Weight 166.176 nRot 2
Heavy Atom Molecular Weight 156.096 nRig 7
Exact Molecular Weight 166.063 nRing 1
Solubility: LogS -2.208 nHRing 0
Solubility: LogP 1.836 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 0.624
Synth 1.32
Natural Product Likeliness -0.537
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.377
MDCK 0.000032
BBB 0.855
PPB 0.538067
VDSS 0.797
FU 0.239483
CYP1A2-inh 0.975
CYP1A2-sub 0.937
CYP2c19-inh 0.875
CYP2c19-sub 0.774
CYP2c9-inh 0.228
CYP2c9-sub 0.832
CYP2d6-inh 0.042
CYP2d6-sub 0.828
CYP3a4-inh 0.097
CYP3a4-sub 0.313
CL 9.874
T12 0.874
hERG 0.084
Ames 0.022
ROA 0.013
SkinSen 0.428
Carcinogencity 0.11
EI 0.986
Respiratory 0.104
NR-Aromatase 0.014
Antiviral No
Prediction 0.875856