Chemoinformaics analysis of  Cis-Linalool-Oxide


Molecular Weight 212.289 nRot 2
Heavy Atom Molecular Weight 192.129 nRig 8
Exact Molecular Weight 212.141 nRing 1
Solubility: LogS -1.696 nHRing 1
Solubility: LogP 2.236 No. of Aliphatic Rings 1
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 1
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 1
No. of Carbon atom 12 No. of Saturated Rings 1
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 0 BPOL 24.4041
QED 0.521
Synth 3.8
Natural Product Likeliness 3.074
NR-PPAR-gamma 0.153
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.035
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.449
MDCK 0.0000251
BBB 0.949
PPB 0.723678
VDSS 1.465
FU 0.409952
CYP1A2-inh 0.028
CYP1A2-sub 0.204
CYP2c19-inh 0.026
CYP2c19-sub 0.907
CYP2c9-inh 0.025
CYP2c9-sub 0.306
CYP2d6-inh 0.009
CYP2d6-sub 0.574
CYP3a4-inh 0.278
CYP3a4-sub 0.417
CL 4.436
T12 0.54
hERG 0.009
Ames 0.035
ROA 0.018
SkinSen 0.135
Carcinogencity 0.571
EI 0.665
Respiratory 0.087
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.593192