Chemoinformaics analysis of 4-Allylphenyl acetate


Molecular Weight 176.215 nRot 3
Heavy Atom Molecular Weight 164.119 nRig 14
Exact Molecular Weight 176.084 nRing 1
Solubility: LogS -4.333 nHRing 0
Solubility: LogP 3.838 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 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 12 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 27.9755
nHD 0 BPOL 14.6425
QED 0.617
Synth 4.721
Natural Product Likeliness 3.425
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0
HIA 0.004
CACO-2 -4.585
MDCK 0.000017
BBB 0.977
PPB 0.60912
VDSS 1.186
FU 0.460747
CYP1A2-inh 0.081
CYP1A2-sub 0.306
CYP2c19-inh 0.057
CYP2c19-sub 0.832
CYP2c9-inh 0.057
CYP2c9-sub 0.544
CYP2d6-inh 0.003
CYP2d6-sub 0.78
CYP3a4-inh 0.021
CYP3a4-sub 0.341
CL 11.806
T12 0.096
hERG 0.013
Ames 0.03
ROA 0.061
SkinSen 0.046
Carcinogencity 0.756
EI 0.299
Respiratory 0.097
NR-Aromatase 0.008
Antiviral No
Prediction 0.753407