Chemoinformaics analysis of OCTANOIC ACID ETHYL ESTER


Molecular Weight 172.268 nRot 7
Heavy Atom Molecular Weight 152.108 nRig 1
Exact Molecular Weight 172.146 nRing 0
Solubility: LogS -3.495 nHRing 0
Solubility: LogP 3.673 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
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 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 31.6399
nHD 0 BPOL 22.6681
QED 0.436
Synth 1.548
Natural Product Likeliness 0.203
NR-PPAR-gamma 0.021
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.72
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.382
MDCK 0.0000272
BBB 0.929
PPB 0.90392
VDSS 0.553
FU 0.123311
CYP1A2-inh 0.981
CYP1A2-sub 0.562
CYP2c19-inh 0.802
CYP2c19-sub 0.391
CYP2c9-inh 0.631
CYP2c9-sub 0.816
CYP2d6-inh 0.06
CYP2d6-sub 0.11
CYP3a4-inh 0.141
CYP3a4-sub 0.174
CL 8.623
T12 0.755
hERG 0.066
Ames 0.008
ROA 0.067
SkinSen 0.888
Carcinogencity 0.192
EI 0.984
Respiratory 0.381
NR-Aromatase 0.016
Antiviral No
Prediction 0.921474