Chemoinformaics analysis of (Z)-Hex-3-enyl 3-phenylpropanoate


Molecular Weight 232.323 nRot 7
Heavy Atom Molecular Weight 212.163 nRig 8
Exact Molecular Weight 232.146 nRing 1
Solubility: LogS -4.11 nHRing 0
Solubility: LogP 3.276 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 39.9899
nHD 0 BPOL 22.6681
QED 0.408
Synth 1.964
Natural Product Likeliness 0.677
NR-PPAR-gamma 0.06
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.022
Pgp-sub 0.003
HIA 0.008
CACO-2 -4.576
MDCK 0.0000538
BBB 0.95
PPB 0.94878
VDSS 1.086
FU 0.0373707
CYP1A2-inh 0.986
CYP1A2-sub 0.508
CYP2c19-inh 0.947
CYP2c19-sub 0.146
CYP2c9-inh 0.792
CYP2c9-sub 0.503
CYP2d6-inh 0.465
CYP2d6-sub 0.489
CYP3a4-inh 0.52
CYP3a4-sub 0.34
CL 10.577
T12 0.916
hERG 0.294
Ames 0.061
ROA 0.122
SkinSen 0.945
Carcinogencity 0.401
EI 0.92
Respiratory 0.134
NR-Aromatase 0.023
Antiviral Yes
Prediction 0.75017