Chemoinformaics analysis of 3-Phenylpropyl acetate


Molecular Weight 178.231 nRot 4
Heavy Atom Molecular Weight 164.119 nRig 24
Exact Molecular Weight 178.099 nRing 1
Solubility: LogS -3.492 nHRing 0
Solubility: LogP 1.655 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 29.3091
nHD 0 BPOL 16.6489
QED 0.568
Synth 6.581
Natural Product Likeliness 3.835
NR-PPAR-gamma 0.778
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.179
CACO-2 -5.752
MDCK 0.0000192
BBB 0.491
PPB 0.442208
VDSS 0.296
FU 0.451201
CYP1A2-inh 0.002
CYP1A2-sub 0.864
CYP2c19-inh 0.012
CYP2c19-sub 0.571
CYP2c9-inh 0.013
CYP2c9-sub 0.159
CYP2d6-inh 0.003
CYP2d6-sub 0.117
CYP3a4-inh 0.28
CYP3a4-sub 0.045
CL 3.148
T12 0.142
hERG 0.008
Ames 0.011
ROA 0.959
SkinSen 0.008
Carcinogencity 0.897
EI 0.059
Respiratory 0.959
NR-Aromatase 0.557
Antiviral No
Prediction 0.731152