Chemoinformaics analysis of Phenylethyl Ester


Molecular Weight 204.269 nRot 4
Heavy Atom Molecular Weight 188.141 nRig 8
Exact Molecular Weight 204.115 nRing 1
Solubility: LogS -3.7 nHRing 0
Solubility: LogP 3.506 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 33.9827
nHD 0 BPOL 18.6553
QED 0.557
Synth 1.846
Natural Product Likeliness 0.469
NR-PPAR-gamma 0.339
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.029
HIA 0.002
CACO-2 -4.306
MDCK 0.0000366
BBB 0.867
PPB 0.8836
VDSS 1.831
FU 0.123804
CYP1A2-inh 0.98
CYP1A2-sub 0.737
CYP2c19-inh 0.972
CYP2c19-sub 0.442
CYP2c9-inh 0.932
CYP2c9-sub 0.634
CYP2d6-inh 0.483
CYP2d6-sub 0.185
CYP3a4-inh 0.502
CYP3a4-sub 0.459
CL 10.861
T12 0.743
hERG 0.026
Ames 0.017
ROA 0.01
SkinSen 0.954
Carcinogencity 0.076
EI 0.992
Respiratory 0.201
NR-Aromatase 0.025
Antiviral Yes
Prediction 0.708167