Chemoinformaics analysis of 2-Amino-3-methoxybenzoic acid


Molecular Weight 167.164 nRot 2
Heavy Atom Molecular Weight 158.092 nRig 7
Exact Molecular Weight 167.058 nRing 1
Solubility: LogS -2.337 nHRing 0
Solubility: LogP 1.455 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 22.8671
nHD 2 BPOL 11.0629
QED 0.644
Synth 1.738
Natural Product Likeliness -0.037
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.903
HIA 0.005
CACO-2 -4.914
MDCK 0.000275531
BBB 0.763
PPB 0.487292
VDSS 0.332
FU 0.597462
CYP1A2-inh 0.046
CYP1A2-sub 0.501
CYP2c19-inh 0.048
CYP2c19-sub 0.067
CYP2c9-inh 0.156
CYP2c9-sub 0.212
CYP2d6-inh 0.024
CYP2d6-sub 0.158
CYP3a4-inh 0.013
CYP3a4-sub 0.098
CL 6.926
T12 0.837
hERG 0.039
Ames 0.022
ROA 0.119
SkinSen 0.33
Carcinogencity 0.057
EI 0.987
Respiratory 0.479
NR-Aromatase 0.005
Antiviral No
Prediction 0.85264