Chemoinformaics analysis of 2-(2-PHENYLETHYL)BENZOATE


Molecular Weight 225.267 nRot 4
Heavy Atom Molecular Weight 212.163 nRig 13
Exact Molecular Weight 225.092 nRing 2
Solubility: LogS -3.64 nHRing 0
Solubility: LogP 3.781 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 2
nHetero 2 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 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 35.3223
nHD 0 BPOL 14.7777
QED 0.869
Synth 1.466
Natural Product Likeliness -0.124
NR-PPAR-gamma 0.47
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.014
CACO-2 -4.67
MDCK 0.0000234
BBB 0.356
PPB 0.965134
VDSS 0.413
FU 0.0109938
CYP1A2-inh 0.324
CYP1A2-sub 0.145
CYP2c19-inh 0.095
CYP2c19-sub 0.058
CYP2c9-inh 0.471
CYP2c9-sub 0.077
CYP2d6-inh 0.043
CYP2d6-sub 0.11
CYP3a4-inh 0.011
CYP3a4-sub 0.158
CL 1.69
T12 0.829
hERG 0.259
Ames 0.007
ROA 0.063
SkinSen 0.083
Carcinogencity 0.079
EI 0.98
Respiratory 0.055
NR-Aromatase 0.009
Antiviral No
Prediction 0.692877