Chemoinformaics analysis of  Linalool-Oxide-Furanoid


Molecular Weight 716.421 nRot 9
Heavy Atom Molecular Weight 692.229 nRig 16
Exact Molecular Weight 716.113 nRing 2
Solubility: LogS -4.938 nHRing 2
Solubility: LogP 4.728 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 47 No. of Aromatic Carbocycles 0
nHetero 23 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 2
No. of Carbon atom 24 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 71.589
nHD 0 BPOL 53.057
QED 0.148
Synth 5.194
Natural Product Likeliness 1.33
NR-PPAR-gamma 0.181
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.005
HIA 0.091
CACO-2 -4.815
MDCK 0.0000166
BBB 0.615
PPB 0.974668
VDSS 0.969
FU 0.0178175
CYP1A2-inh 0.012
CYP1A2-sub 0.128
CYP2c19-inh 0.054
CYP2c19-sub 0.138
CYP2c9-inh 0.04
CYP2c9-sub 0.016
CYP2d6-inh 0.865
CYP2d6-sub 0.102
CYP3a4-inh 0.898
CYP3a4-sub 0.351
CL 2.377
T12 0.002
hERG 0.02
Ames 0.192
ROA 0.897
SkinSen 0.33
Carcinogencity 0.561
EI 0.044
Respiratory 0.926
NR-Aromatase 0.58
Antiviral Yes
Prediction 0.764251