Chemoinformaics analysis of  Epoxy-Linalyl-Acetate


Molecular Weight 212.289 nRot 5
Heavy Atom Molecular Weight 192.129 nRig 5
Exact Molecular Weight 212.141 nRing 1
Solubility: LogS -1.748 nHRing 1
Solubility: LogP 2.146 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 35.7819
nHD 0 BPOL 24.4041
QED 0.399
Synth 3.918
Natural Product Likeliness 2.71
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.054
Pgp-sub 0
HIA 0.009
CACO-2 -4.505
MDCK 0.0000242
BBB 0.971
PPB 0.552973
VDSS 1.289
FU 0.525834
CYP1A2-inh 0.024
CYP1A2-sub 0.22
CYP2c19-inh 0.03
CYP2c19-sub 0.885
CYP2c9-inh 0.015
CYP2c9-sub 0.1
CYP2d6-inh 0.009
CYP2d6-sub 0.315
CYP3a4-inh 0.251
CYP3a4-sub 0.382
CL 4.249
T12 0.504
hERG 0.012
Ames 0.029
ROA 0.022
SkinSen 0.395
Carcinogencity 0.428
EI 0.548
Respiratory 0.527
NR-Aromatase 0.011
Antiviral Yes
Prediction 0.626437