Chemoinformaics analysis of  Trans-Linalol-Oxide (Furanoid)


Molecular Weight 170.252 nRot 2
Heavy Atom Molecular Weight 152.108 nRig 6
Exact Molecular Weight 170.131 nRing 1
Solubility: LogS -0.777 nHRing 1
Solubility: LogP 1.757 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
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.253
MDCK 0.0000267
BBB 0.966
PPB 0.609248
VDSS 1.437
FU 0.420072
CYP1A2-inh 0.03
CYP1A2-sub 0.601
CYP2c19-inh 0.026
CYP2c19-sub 0.885
CYP2c9-inh 0.03
CYP2c9-sub 0.224
CYP2d6-inh 0.006
CYP2d6-sub 0.385
CYP3a4-inh 0.095
CYP3a4-sub 0.347
CL 6.418
T12 0.625
hERG 0.012
Ames 0.02
ROA 0.042
SkinSen 0.175
Carcinogencity 0.131
EI 0.906
Respiratory 0.041
NR-Aromatase 0.019
Antiviral No
Prediction 0.942706