Chemoinformaics analysis of 8-Acetylthio-P-Menthan-3-One


Molecular Weight 228.357 nRot 2
Heavy Atom Molecular Weight 208.197 nRig 8
Exact Molecular Weight 228.118 nRing 1
Solubility: LogS -2.853 nHRing 0
Solubility: LogP 2.806 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 3 APOL 37.8799
nHD 0 BPOL 23.8981
QED 0.679
Synth 3.939
Natural Product Likeliness 0.666
NR-PPAR-gamma 0.032
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0
HIA 0.011
CACO-2 -4.524
MDCK 0.0000253
BBB 0.963
PPB 0.699929
VDSS 1.027
FU 0.295294
CYP1A2-inh 0.095
CYP1A2-sub 0.354
CYP2c19-inh 0.225
CYP2c19-sub 0.849
CYP2c9-inh 0.138
CYP2c9-sub 0.718
CYP2d6-inh 0.005
CYP2d6-sub 0.235
CYP3a4-inh 0.054
CYP3a4-sub 0.264
CL 7.683
T12 0.612
hERG 0.005
Ames 0.011
ROA 0.153
SkinSen 0.097
Carcinogencity 0.467
EI 0.335
Respiratory 0.356
NR-Aromatase 0.02
Antiviral Yes
Prediction 0.575692