Chemoinformaics analysis of Phenethyl octanoate


Molecular Weight 248.366 nRot 9
Heavy Atom Molecular Weight 224.174 nRig 7
Exact Molecular Weight 248.178 nRing 1
Solubility: LogS -5.392 nHRing 0
Solubility: LogP 4.926 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 44.327
nHD 0 BPOL 26.681
QED 0.485
Synth 1.603
Natural Product Likeliness 0.116
NR-PPAR-gamma 0.158
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.048
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.525
MDCK 0.0000228
BBB 0.375
PPB 0.963273
VDSS 1.067
FU 0.0196082
CYP1A2-inh 0.983
CYP1A2-sub 0.246
CYP2c19-inh 0.908
CYP2c19-sub 0.067
CYP2c9-inh 0.872
CYP2c9-sub 0.607
CYP2d6-inh 0.21
CYP2d6-sub 0.081
CYP3a4-inh 0.645
CYP3a4-sub 0.244
CL 10.53
T12 0.652
hERG 0.225
Ames 0.017
ROA 0.036
SkinSen 0.951
Carcinogencity 0.2
EI 0.973
Respiratory 0.241
NR-Aromatase 0.035
Antiviral Yes
Prediction 0.801564