Chemoinformaics analysis of Linalyl anthranilate


Molecular Weight 273.376 nRot 6
Heavy Atom Molecular Weight 250.192 nRig 9
Exact Molecular Weight 273.173 nRing 1
Solubility: LogS -4.561 nHRing 0
Solubility: LogP 4.419 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 46.4302
nHD 1 BPOL 25.1078
QED 0.482
Synth 3.125
Natural Product Likeliness 1.435
NR-PPAR-gamma 0.02
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.192
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.438
MDCK 0.0000262
BBB 0.592
PPB 0.874889
VDSS 1.815
FU 0.0932956
CYP1A2-inh 0.888
CYP1A2-sub 0.27
CYP2c19-inh 0.943
CYP2c19-sub 0.648
CYP2c9-inh 0.659
CYP2c9-sub 0.494
CYP2d6-inh 0.857
CYP2d6-sub 0.283
CYP3a4-inh 0.924
CYP3a4-sub 0.222
CL 9.835
T12 0.103
hERG 0.017
Ames 0.011
ROA 0.029
SkinSen 0.737
Carcinogencity 0.088
EI 0.958
Respiratory 0.672
NR-Aromatase 0.521
Antiviral Yes
Prediction 0.760056