Chemoinformaics analysis of 1-Phenylpropyl acetate


Molecular Weight 178.231 nRot 3
Heavy Atom Molecular Weight 164.119 nRig 7
Exact Molecular Weight 178.099 nRing 1
Solubility: LogS -2.059 nHRing 0
Solubility: LogP 2.606 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 0.665
Synth 2.216
Natural Product Likeliness 0.348
NR-PPAR-gamma 0.029
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.372
MDCK 0.0000203
BBB 0.959
PPB 0.770938
VDSS 1.348
FU 0.250148
CYP1A2-inh 0.622
CYP1A2-sub 0.154
CYP2c19-inh 0.372
CYP2c19-sub 0.645
CYP2c9-inh 0.318
CYP2c9-sub 0.64
CYP2d6-inh 0.012
CYP2d6-sub 0.2
CYP3a4-inh 0.056
CYP3a4-sub 0.457
CL 5.034
T12 0.608
hERG 0.019
Ames 0.131
ROA 0.039
SkinSen 0.171
Carcinogencity 0.31
EI 0.929
Respiratory 0.103
NR-Aromatase 0.007
Antiviral No
Prediction 0.718081