Chemoinformaics analysis of Methyl 2,6-dimethoxybenzoate


Molecular Weight 196.202 nRot 3
Heavy Atom Molecular Weight 184.106 nRig 7
Exact Molecular Weight 196.074 nRing 1
Solubility: LogS -2.314 nHRing 0
Solubility: LogP 1.368 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 27.9095
nHD 0 BPOL 18.1145
QED 0.687
Synth 1.584
Natural Product Likeliness -0.102
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.017
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.487
MDCK 0.0000317
BBB 0.938
PPB 0.420149
VDSS 0.866
FU 0.233151
CYP1A2-inh 0.98
CYP1A2-sub 0.95
CYP2c19-inh 0.802
CYP2c19-sub 0.884
CYP2c9-inh 0.176
CYP2c9-sub 0.858
CYP2d6-inh 0.059
CYP2d6-sub 0.902
CYP3a4-inh 0.3
CYP3a4-sub 0.412
CL 9.06
T12 0.752
hERG 0.109
Ames 0.14
ROA 0.055
SkinSen 0.307
Carcinogencity 0.065
EI 0.977
Respiratory 0.313
NR-Aromatase 0.045
Antiviral No
Prediction 0.858537