Chemoinformaics analysis of cis-Linalool oxide (pyranoid)


Molecular Weight 170.252 nRot 1
Heavy Atom Molecular Weight 152.108 nRig 7
Exact Molecular Weight 170.131 nRing 1
Solubility: LogS -1.097 nHRing 1
Solubility: LogP 1.654 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 0.609
Synth 3.978
Natural Product Likeliness 3.295
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.005
HIA 0.009
CACO-2 -4.274
MDCK 0.0000228
BBB 0.99
PPB 0.544377
VDSS 1.33
FU 0.437083
CYP1A2-inh 0.027
CYP1A2-sub 0.482
CYP2c19-inh 0.027
CYP2c19-sub 0.9
CYP2c9-inh 0.018
CYP2c9-sub 0.353
CYP2d6-inh 0.007
CYP2d6-sub 0.554
CYP3a4-inh 0.105
CYP3a4-sub 0.375
CL 8.967
T12 0.607
hERG 0.011
Ames 0.026
ROA 0.073
SkinSen 0.091
Carcinogencity 0.176
EI 0.646
Respiratory 0.707
NR-Aromatase 0.014
Antiviral No
Prediction 0.945817