Chemoinformaics analysis of N-[2-(4-methoxyphenyl)ethyl]benzamide


Molecular Weight 255.317 nRot 5
Heavy Atom Molecular Weight 238.181 nRig 13
Exact Molecular Weight 255.126 nRing 2
Solubility: LogS -3.394 nHRing 0
Solubility: LogP 2.741 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 40.7595
nHD 1 BPOL 20.2285
QED 0.892
Synth 1.334
Natural Product Likeliness -0.784
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.18
Pgp-sub 0.034
HIA 0.006
CACO-2 -4.631
MDCK 0.0000161
BBB 0.401
PPB 0.956561
VDSS 0.975
FU 0.0296644
CYP1A2-inh 0.952
CYP1A2-sub 0.889
CYP2c19-inh 0.963
CYP2c19-sub 0.357
CYP2c9-inh 0.896
CYP2c9-sub 0.898
CYP2d6-inh 0.927
CYP2d6-sub 0.884
CYP3a4-inh 0.699
CYP3a4-sub 0.433
CL 8.44
T12 0.622
hERG 0.592
Ames 0.337
ROA 0.028
SkinSen 0.55
Carcinogencity 0.214
EI 0.191
Respiratory 0.037
NR-Aromatase 0.02
Antiviral No
Prediction 0.675865