Chemoinformaics analysis of Methyl 2-(ethylamino)benzoate


Molecular Weight 179.219 nRot 3
Heavy Atom Molecular Weight 166.115 nRig 7
Exact Molecular Weight 179.095 nRing 1
Solubility: LogS -2.929 nHRing 0
Solubility: LogP 2.544 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 13 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 28.0723
nHD 1 BPOL 16.2157
QED 0.72
Synth 1.586
Natural Product Likeliness -0.783
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.86
HIA 0.004
CACO-2 -4.426
MDCK 0.0000297
BBB 0.3
PPB 0.830261
VDSS 1.052
FU 0.156388
CYP1A2-inh 0.979
CYP1A2-sub 0.946
CYP2c19-inh 0.765
CYP2c19-sub 0.707
CYP2c9-inh 0.269
CYP2c9-sub 0.772
CYP2d6-inh 0.085
CYP2d6-sub 0.796
CYP3a4-inh 0.207
CYP3a4-sub 0.162
CL 9.55
T12 0.815
hERG 0.07
Ames 0.019
ROA 0.05
SkinSen 0.376
Carcinogencity 0.04
EI 0.978
Respiratory 0.64
NR-Aromatase 0.006
Antiviral No
Prediction 0.868021