Chemoinformaics analysis of Linalool oxide, pyrane, (Z)-


Molecular Weight 170.252 nRot 1
Heavy Atom Molecular Weight 152.108 nRig 7
Exact Molecular Weight 170.131 nRing 1
Solubility: LogS -1.027 nHRing 1
Solubility: LogP 1.725 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 4.124
Natural Product Likeliness 2.677
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.237
MDCK 0.0000265
BBB 0.995
PPB 0.67175
VDSS 1.4
FU 0.359627
CYP1A2-inh 0.025
CYP1A2-sub 0.462
CYP2c19-inh 0.034
CYP2c19-sub 0.885
CYP2c9-inh 0.015
CYP2c9-sub 0.557
CYP2d6-inh 0.008
CYP2d6-sub 0.629
CYP3a4-inh 0.093
CYP3a4-sub 0.3
CL 9.54
T12 0.624
hERG 0.014
Ames 0.022
ROA 0.223
SkinSen 0.113
Carcinogencity 0.216
EI 0.451
Respiratory 0.833
NR-Aromatase 0.015
Antiviral No
Prediction 0.945817