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


Molecular Weight 241.29 nRot 4
Heavy Atom Molecular Weight 226.17 nRig 13
Exact Molecular Weight 241.11 nRing 2
Solubility: LogS -2.946 nHRing 0
Solubility: LogP 2.338 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 37.7559
nHD 2 BPOL 16.4861
QED 0.863
Synth 1.426
Natural Product Likeliness -0.461
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.317
HIA 0.034
CACO-2 -4.638
MDCK 0.0000135
BBB 0.345
PPB 0.938974
VDSS 0.902
FU 0.0642001
CYP1A2-inh 0.948
CYP1A2-sub 0.1
CYP2c19-inh 0.916
CYP2c19-sub 0.1
CYP2c9-inh 0.811
CYP2c9-sub 0.88
CYP2d6-inh 0.873
CYP2d6-sub 0.774
CYP3a4-inh 0.237
CYP3a4-sub 0.264
CL 11.093
T12 0.845
hERG 0.138
Ames 0.228
ROA 0.047
SkinSen 0.542
Carcinogencity 0.185
EI 0.246
Respiratory 0.039
NR-Aromatase 0.029
Antiviral No
Prediction 0.701962