Chemoinformaics analysis of Octadecanoic acid, 2-(2-hydroxyethoxy)ethyl ester


Molecular Weight 372.59 nRot 21
Heavy Atom Molecular Weight 328.238 nRig 1
Exact Molecular Weight 372.324 nRing 0
Solubility: LogS -6.225 nHRing 0
Solubility: LogP 7.037 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 70 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 69.2869
nHD 1 BPOL 48.4811
QED 0.204
Synth 2.11
Natural Product Likeliness 0.139
NR-PPAR-gamma 0.263
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0.027
HIA 0.001
CACO-2 -4.844
MDCK 0.0000238
BBB 0.021
PPB 0.971198
VDSS 0.95
FU 0.0151457
CYP1A2-inh 0.281
CYP1A2-sub 0.141
CYP2c19-inh 0.384
CYP2c19-sub 0.051
CYP2c9-inh 0.245
CYP2c9-sub 0.768
CYP2d6-inh 0.012
CYP2d6-sub 0.019
CYP3a4-inh 0.323
CYP3a4-sub 0.043
CL 7.909
T12 0.366
hERG 0.579
Ames 0.018
ROA 0.034
SkinSen 0.957
Carcinogencity 0.094
EI 0.949
Respiratory 0.534
NR-Aromatase 0.37
Antiviral Yes
Prediction 0.694241