Chemoinformaics analysis of (E)-linalool oxide


Molecular Weight 170.252 nRot 2
Heavy Atom Molecular Weight 152.108 nRig 6
Exact Molecular Weight 170.131 nRing 1
Solubility: LogS -0.974 nHRing 1
Solubility: LogP 1.985 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 30.3063
nHD 1 BPOL 19.7937
QED 0.641
Synth 4.037
Natural Product Likeliness 3.614
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.244
MDCK 0.0000277
BBB 0.739
PPB 0.453116
VDSS 1.355
FU 0.509581
CYP1A2-inh 0.025
CYP1A2-sub 0.657
CYP2c19-inh 0.024
CYP2c19-sub 0.858
CYP2c9-inh 0.022
CYP2c9-sub 0.105
CYP2d6-inh 0.007
CYP2d6-sub 0.17
CYP3a4-inh 0.189
CYP3a4-sub 0.36
CL 7.412
T12 0.451
hERG 0.011
Ames 0.024
ROA 0.586
SkinSen 0.649
Carcinogencity 0.65
EI 0.939
Respiratory 0.823
NR-Aromatase 0.021
Antiviral No
Prediction 0.942706