Chemoinformaics analysis of Methyl 2-(methylamino)benzoate


Molecular Weight 165.192 nRot 2
Heavy Atom Molecular Weight 154.104 nRig 7
Exact Molecular Weight 165.079 nRing 1
Solubility: LogS -2.689 nHRing 0
Solubility: LogP 2.242 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 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 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 25.0687
nHD 1 BPOL 14.2093
QED 0.675
Synth 1.559
Natural Product Likeliness -0.565
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.364
HIA 0.005
CACO-2 -4.501
MDCK 0.0000439
BBB 0.717
PPB 0.735475
VDSS 0.991
FU 0.258852
CYP1A2-inh 0.973
CYP1A2-sub 0.929
CYP2c19-inh 0.715
CYP2c19-sub 0.657
CYP2c9-inh 0.385
CYP2c9-sub 0.714
CYP2d6-inh 0.027
CYP2d6-sub 0.788
CYP3a4-inh 0.258
CYP3a4-sub 0.185
CL 9.433
T12 0.848
hERG 0.042
Ames 0.065
ROA 0.049
SkinSen 0.285
Carcinogencity 0.108
EI 0.975
Respiratory 0.309
NR-Aromatase 0.008
Antiviral No
Prediction 0.874142