Chemoinformaics analysis of 1-Phenylethyl acetate


Molecular Weight 164.204 nRot 2
Heavy Atom Molecular Weight 152.108 nRig 18
Exact Molecular Weight 164.084 nRing 1
Solubility: LogS -4.756 nHRing 0
Solubility: LogP 3.046 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 26.3055
nHD 0 BPOL 14.6425
QED 0.655
Synth 2.255
Natural Product Likeliness 0.781
NR-PPAR-gamma 0.033
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.998
Pgp-sub 0.001
HIA 0.01
CACO-2 -4.564
MDCK 0.0000536
BBB 0.138
PPB 0.688301
VDSS 0.908
FU 0.240229
CYP1A2-inh 0.349
CYP1A2-sub 0.985
CYP2c19-inh 0.532
CYP2c19-sub 0.883
CYP2c9-inh 0.655
CYP2c9-sub 0.912
CYP2d6-inh 0.009
CYP2d6-sub 0.935
CYP3a4-inh 0.637
CYP3a4-sub 0.69
CL 7.446
T12 0.524
hERG 0.054
Ames 0.377
ROA 0.156
SkinSen 0.141
Carcinogencity 0.046
EI 0.03
Respiratory 0.235
NR-Aromatase 0.857
Antiviral No
Prediction 0.903062