Chemoinformaics analysis of cis-3-Hexenyl phenylacetate


Molecular Weight 218.296 nRot 6
Heavy Atom Molecular Weight 200.152 nRig 8
Exact Molecular Weight 218.131 nRing 1
Solubility: LogS -4.035 nHRing 0
Solubility: LogP 3.699 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 36.9863
nHD 0 BPOL 20.6617
QED 0.416
Synth 1.974
Natural Product Likeliness 0.519
NR-PPAR-gamma 0.826
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.005
HIA 0.003
CACO-2 -4.311
MDCK 0.0000445
BBB 0.732
PPB 0.947756
VDSS 2.218
FU 0.0655529
CYP1A2-inh 0.976
CYP1A2-sub 0.129
CYP2c19-inh 0.951
CYP2c19-sub 0.116
CYP2c9-inh 0.747
CYP2c9-sub 0.653
CYP2d6-inh 0.045
CYP2d6-sub 0.145
CYP3a4-inh 0.504
CYP3a4-sub 0.3
CL 14.944
T12 0.813
hERG 0.06
Ames 0.079
ROA 0.066
SkinSen 0.919
Carcinogencity 0.585
EI 0.974
Respiratory 0.065
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.62354