Chemoinformaics analysis of (+)-Piperitenone-Oxide


Molecular Weight 166.22 nRot 0
Heavy Atom Molecular Weight 152.108 nRig 10
Exact Molecular Weight 166.099 nRing 2
Solubility: LogS -2.289 nHRing 1
Solubility: LogP 1.992 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 26 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 1
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 27.6391
nHD 0 BPOL 16.6489
QED 0.406
Synth 4.169
Natural Product Likeliness 3.29
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.02
Pgp-sub 0.009
HIA 0.006
CACO-2 -4.567
MDCK 0.0000228
BBB 0.155
PPB 0.696204
VDSS 1.758
FU 0.395275
CYP1A2-inh 0.18
CYP1A2-sub 0.667
CYP2c19-inh 0.124
CYP2c19-sub 0.886
CYP2c9-inh 0.023
CYP2c9-sub 0.074
CYP2d6-inh 0.036
CYP2d6-sub 0.52
CYP3a4-inh 0.025
CYP3a4-sub 0.455
CL 10.678
T12 0.705
hERG 0.01
Ames 0.52
ROA 0.825
SkinSen 0.455
Carcinogencity 0.489
EI 0.22
Respiratory 0.877
NR-Aromatase 0.015
Antiviral No
Prediction 0.903992