Chemoinformaics analysis of 2-Phenylethyl formate


Molecular Weight 150.177 nRot 4
Heavy Atom Molecular Weight 140.097 nRig 8
Exact Molecular Weight 150.068 nRing 1
Solubility: LogS -1.608 nHRing 0
Solubility: LogP 1.974 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 23.3019
nHD 0 BPOL 12.6361
QED 0.66
Synth 3.778
Natural Product Likeliness 2.3
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.444
MDCK 0.0000236
BBB 0.991
PPB 0.475659
VDSS 0.714
FU 0.630805
CYP1A2-inh 0.037
CYP1A2-sub 0.136
CYP2c19-inh 0.028
CYP2c19-sub 0.853
CYP2c9-inh 0.041
CYP2c9-sub 0.132
CYP2d6-inh 0.006
CYP2d6-sub 0.213
CYP3a4-inh 0.119
CYP3a4-sub 0.387
CL 8.701
T12 0.638
hERG 0.005
Ames 0.026
ROA 0.17
SkinSen 0.083
Carcinogencity 0.056
EI 0.355
Respiratory 0.02
NR-Aromatase 0.005
Antiviral No
Prediction 0.904683