Chemoinformaics analysis of Linalyl butyrate


Molecular Weight 224.344 nRot 7
Heavy Atom Molecular Weight 200.152 nRig 6
Exact Molecular Weight 224.178 nRing 0
Solubility: LogS -6.922 nHRing 0
Solubility: LogP 8.6 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 40.987
nHD 0 BPOL 26.681
QED 0.164
Synth 2.243
Natural Product Likeliness 0.34
NR-PPAR-gamma 0.238
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.969
MDCK 0.0000163
BBB 0.019
PPB 0.968917
VDSS 2.337
FU 0.0169385
CYP1A2-inh 0.07
CYP1A2-sub 0.168
CYP2c19-inh 0.349
CYP2c19-sub 0.047
CYP2c9-inh 0.095
CYP2c9-sub 0.934
CYP2d6-inh 0.264
CYP2d6-sub 0.014
CYP3a4-inh 0.251
CYP3a4-sub 0.05
CL 5.685
T12 0.058
hERG 0.381
Ames 0.004
ROA 0.004
SkinSen 0.967
Carcinogencity 0.059
EI 0.988
Respiratory 0.464
NR-Aromatase 0.191
Antiviral Yes
Prediction 0.777152