Chemoinformaics analysis of 2-Phenylethyl pivalate


Molecular Weight 206.285 nRot 3
Heavy Atom Molecular Weight 188.141 nRig 11
Exact Molecular Weight 206.131 nRing 1
Solubility: LogS -5.389 nHRing 0
Solubility: LogP 4.689 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 0.586
Synth 4.079
Natural Product Likeliness 2.489
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.133
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.494
MDCK 0.0000109
BBB 0.76
PPB 0.965036
VDSS 2.711
FU 0.0299783
CYP1A2-inh 0.178
CYP1A2-sub 0.655
CYP2c19-inh 0.289
CYP2c19-sub 0.953
CYP2c9-inh 0.507
CYP2c9-sub 0.405
CYP2d6-inh 0.006
CYP2d6-sub 0.119
CYP3a4-inh 0.483
CYP3a4-sub 0.821
CL 15.654
T12 0.159
hERG 0.029
Ames 0.025
ROA 0.08
SkinSen 0.718
Carcinogencity 0.655
EI 0.616
Respiratory 0.774
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.613477