Chemoinformaics analysis of Phenethyl isovalerate


Molecular Weight 206.285 nRot 5
Heavy Atom Molecular Weight 188.141 nRig 2
Exact Molecular Weight 206.131 nRing 1
Solubility: LogS -6.456 nHRing 0
Solubility: LogP 7.243 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 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 13 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 35.3163
nHD 0 BPOL 20.6617
QED 0.304
Synth 3.015
Natural Product Likeliness 1.506
NR-PPAR-gamma 0.061
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.021
HIA 0.008
CACO-2 -4.493
MDCK 0.0000119
BBB 0.181
PPB 0.98075
VDSS 4.1
FU 0.0199504
CYP1A2-inh 0.547
CYP1A2-sub 0.2
CYP2c19-inh 0.314
CYP2c19-sub 0.064
CYP2c9-inh 0.308
CYP2c9-sub 0.944
CYP2d6-inh 0.114
CYP2d6-sub 0.423
CYP3a4-inh 0.618
CYP3a4-sub 0.068
CL 5.979
T12 0.15
hERG 0.015
Ames 0.007
ROA 0.013
SkinSen 0.95
Carcinogencity 0.047
EI 0.98
Respiratory 0.024
NR-Aromatase 0.187
Antiviral Yes
Prediction 0.727993