Chemoinformaics analysis of 2 – chloroethyllinoleate


Molecular Weight 342.951 nRot 16
Heavy Atom Molecular Weight 307.671 nRig 3
Exact Molecular Weight 342.233 nRing 0
Solubility: LogS -6.568 nHRing 0
Solubility: LogP 7.053 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 35 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 60.5218
nHD 0 BPOL 38.2262
QED 0.137
Synth 2.503
Natural Product Likeliness 0.812
NR-PPAR-gamma 0.379
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.047
HIA 0.005
CACO-2 -4.561
MDCK 0.0000206
BBB 0.074
PPB 0.98184
VDSS 3.028
FU 0.0186157
CYP1A2-inh 0.943
CYP1A2-sub 0.163
CYP2c19-inh 0.587
CYP2c19-sub 0.054
CYP2c9-inh 0.603
CYP2c9-sub 0.933
CYP2d6-inh 0.322
CYP2d6-sub 0.129
CYP3a4-inh 0.672
CYP3a4-sub 0.071
CL 8.732
T12 0.355
hERG 0.082
Ames 0.726
ROA 0.049
SkinSen 0.969
Carcinogencity 0.439
EI 0.952
Respiratory 0.88
NR-Aromatase 0.658
Antiviral No
Prediction 0.564055