Chemoinformaics analysis of Pentyl phenylacetate


Molecular Weight 206.285 nRot 6
Heavy Atom Molecular Weight 188.141 nRig 7
Exact Molecular Weight 206.131 nRing 1
Solubility: LogS -4.104 nHRing 0
Solubility: LogP 3.737 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 0.528
Synth 1.49
Natural Product Likeliness -0.212
NR-PPAR-gamma 0.677
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.436
MDCK 0.0000344
BBB 0.952
PPB 0.923778
VDSS 0.587
FU 0.0854498
CYP1A2-inh 0.98
CYP1A2-sub 0.315
CYP2c19-inh 0.953
CYP2c19-sub 0.154
CYP2c9-inh 0.848
CYP2c9-sub 0.306
CYP2d6-inh 0.041
CYP2d6-sub 0.084
CYP3a4-inh 0.387
CYP3a4-sub 0.38
CL 13.225
T12 0.797
hERG 0.104
Ames 0.011
ROA 0.137
SkinSen 0.697
Carcinogencity 0.213
EI 0.972
Respiratory 0.066
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.600452