Chemoinformaics analysis of 8-Acetoxylinalool


Molecular Weight 212.289 nRot 6
Heavy Atom Molecular Weight 192.129 nRig 3
Exact Molecular Weight 212.141 nRing 0
Solubility: LogS -1.836 nHRing 0
Solubility: LogP 1.799 No. of Aliphatic Rings 0
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 0
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 0
No. of Carbon atom 12 No. of Saturated Rings 0
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 1 BPOL 22.6681
QED 0.542
Synth 3.413
Natural Product Likeliness 2.711
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.022
CACO-2 -4.424
MDCK 0.0000316
BBB 0.991
PPB 0.571665
VDSS 0.619
FU 0.609344
CYP1A2-inh 0.038
CYP1A2-sub 0.119
CYP2c19-inh 0.114
CYP2c19-sub 0.748
CYP2c9-inh 0.021
CYP2c9-sub 0.336
CYP2d6-inh 0.029
CYP2d6-sub 0.102
CYP3a4-inh 0.289
CYP3a4-sub 0.305
CL 6.016
T12 0.795
hERG 0.011
Ames 0.012
ROA 0.017
SkinSen 0.935
Carcinogencity 0.069
EI 0.967
Respiratory 0.038
NR-Aromatase 0.009
Antiviral No
Prediction 0.574362