Chemoinformaics analysis of 2-Phenylethyl hexanoate


Molecular Weight 220.312 nRot 7
Heavy Atom Molecular Weight 200.152 nRig 8
Exact Molecular Weight 220.146 nRing 1
Solubility: LogS -3.428 nHRing 0
Solubility: LogP 3.528 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 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 20 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 38.3199
nHD 0 BPOL 22.6681
QED 0.541
Synth 1.648
Natural Product Likeliness -0.108
NR-PPAR-gamma 0.037
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.354
Pgp-sub 0.011
HIA 0.003
CACO-2 -4.462
MDCK 0.000033
BBB 0.947
PPB 0.948177
VDSS 2.169
FU 0.060404
CYP1A2-inh 0.966
CYP1A2-sub 0.865
CYP2c19-inh 0.843
CYP2c19-sub 0.584
CYP2c9-inh 0.793
CYP2c9-sub 0.599
CYP2d6-inh 0.08
CYP2d6-sub 0.816
CYP3a4-inh 0.138
CYP3a4-sub 0.488
CL 10.48
T12 0.636
hERG 0.163
Ames 0.307
ROA 0.153
SkinSen 0.949
Carcinogencity 0.388
EI 0.905
Respiratory 0.331
NR-Aromatase 0.019
Antiviral Yes
Prediction 0.736171