Chemoinformaics analysis of 2-Phenylethyl heptanoate


Molecular Weight 234.339 nRot 8
Heavy Atom Molecular Weight 212.163 nRig 7
Exact Molecular Weight 234.162 nRing 1
Solubility: LogS -4.986 nHRing 0
Solubility: LogP 4.47 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 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 22 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 41.3234
nHD 0 BPOL 24.6746
QED 0.506
Synth 1.57
Natural Product Likeliness 0.123
NR-PPAR-gamma 0.113
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.019
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.486
MDCK 0.0000253
BBB 0.447
PPB 0.955984
VDSS 1.008
FU 0.0276974
CYP1A2-inh 0.987
CYP1A2-sub 0.299
CYP2c19-inh 0.936
CYP2c19-sub 0.069
CYP2c9-inh 0.891
CYP2c9-sub 0.514
CYP2d6-inh 0.191
CYP2d6-sub 0.09
CYP3a4-inh 0.581
CYP3a4-sub 0.269
CL 11.238
T12 0.714
hERG 0.192
Ames 0.02
ROA 0.038
SkinSen 0.947
Carcinogencity 0.239
EI 0.973
Respiratory 0.173
NR-Aromatase 0.031
Antiviral Yes
Prediction 0.82257