Chemoinformaics analysis of (+)-alpha-Thujone


Molecular Weight 152.237 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 8
Exact Molecular Weight 152.12 nRing 2
Solubility: LogS -2.669 nHRing 0
Solubility: LogP 2.414 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 0 BPOL 16.9193
QED 0.563
Synth 4.208
Natural Product Likeliness 2.589
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.009
HIA 0.004
CACO-2 -4.424
MDCK 0.0000292
BBB 0.985
PPB 0.636663
VDSS 1.642
FU 0.309015
CYP1A2-inh 0.44
CYP1A2-sub 0.476
CYP2c19-inh 0.114
CYP2c19-sub 0.869
CYP2c9-inh 0.048
CYP2c9-sub 0.126
CYP2d6-inh 0.019
CYP2d6-sub 0.236
CYP3a4-inh 0.228
CYP3a4-sub 0.311
CL 12.558
T12 0.515
hERG 0.026
Ames 0.161
ROA 0.713
SkinSen 0.348
Carcinogencity 0.821
EI 0.989
Respiratory 0.888
NR-Aromatase 0.007
Antiviral No
Prediction 0.940574