Chemoinformaics analysis of ISOARTEMISIA-KETONE


Molecular Weight 152.237 nRot 3
Heavy Atom Molecular Weight 136.109 nRig 3
Exact Molecular Weight 152.12 nRing 0
Solubility: LogS -2.913 nHRing 0
Solubility: LogP 2.827 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
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 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
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 0.449
Synth 3.332
Natural Product Likeliness 1.646
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.134
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.475
MDCK 0.0000259
BBB 0.287
PPB 0.777999
VDSS 1.447
FU 0.300268
CYP1A2-inh 0.394
CYP1A2-sub 0.779
CYP2c19-inh 0.476
CYP2c19-sub 0.913
CYP2c9-inh 0.11
CYP2c9-sub 0.565
CYP2d6-inh 0.254
CYP2d6-sub 0.309
CYP3a4-inh 0.074
CYP3a4-sub 0.549
CL 1.495
T12 0.545
hERG 0.009
Ames 0.006
ROA 0.048
SkinSen 0.78
Carcinogencity 0.4
EI 0.988
Respiratory 0.788
NR-Aromatase 0.007
Antiviral No
Prediction 0.938989